(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-1-{[4-(2-{1-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propyl-1H-imidazole-5-carboxylate (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-1-{[4-(2-{2-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]-2H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propyl-1H-imidazole-5-carboxylate

• ChemBase编号: 175870
• 分子式: C68H68N12O18
• 平均质量: 1341.33712
• 单一同位素质量: 1340.4774534
• SMILES: c1(ccccc1c1n(nnn1)Cc1c(oc(=O)o1)C)c1ccc(cc1)Cn1c(nc(c1C(=O)OCc1oc(=O)oc1C)C(O)(C)C)CCC.c1(ccccc1c1nn(nn1)Cc1c(oc(=O)o1)C)c1ccc(cc1)Cn1c(nc(c1C(=O)OCc1oc(=O)oc1C)C(O)(C)C)CCC
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1Cc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)C(O)(C)C.CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)Cc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)C(O)(C)C
• InChI: InChI=1S/2C34H34N6O9/c1-6-9-27-35-29(34(4,5)44)28(31(41)45-18-26-20(3)47-33(43)49-26)39(27)16-21-12-14-22(15-13-21)23-10-7-8-11-24(23)30-36-37-38-40(30)17-25-19(2)46-32(42)48-25;1-6-9-27-35-29(34(4,5)44)28(31(41)45-18-26-20(3)47-33(43)49-26)39(27)16-21-12-14-22(15-13-21)23-10-7-8-11-24(23)30-36-38-40(37-30)17-25-19(2)46-32(42)48-25/h2*7-8,10-15,44H,6,9,16-18H2,1-5H3
• InChIKey: YZGNNMMLVGOZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-1-{[4-(2-{1-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propyl-1H-imidazole-5-carboxylate (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-(2-hydroxypropan-2-yl)-1-{[4-(2-{2-[(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl]-2H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propyl-1H-imidazole-5-carboxylate
• IUPAC传统名: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-{[4-(2-{1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propylimidazole-4-carboxylate (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(2-hydroxypropan-2-yl)-3-{[4-(2-{2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-propylimidazole-4-carboxylate
• 别名: Olmesartan Bis-medoxomil(1H-1-Medoxomil + 2H-2-Medoxomil Mixture)

登记号

• PubChem SID: 164231780
• PubChem CID: 71751320

理论计算性质

• Acid pKa: 13.716032
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 5.559387
• LogD (pH = 7.4): 5.570328
• Log P: 5.57047
• 摩尔折射率: 200.04 cm^3
• 极化性: 68.40784 Å^3
• 极化表面积: 179.01 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - O550010

Olmesartan (O550000) impurity.