methyl 4-(4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 610120
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C23H25N3O5/c1-16-19(24-21(31-16)17-6-8-18(9-7-17)23(28)29-2)15-25-10-4-11-26(13-12-25)22(27)20-5-3-14-30-20/h3,5-9,14H,4,10-13,15H2,1-2H3
• InChIKey: OENMSICEYQEOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.166044
• LogD (pH = 7.4): 2.161717
• Log P: 2.214209
• 摩尔折射率: 125.3126 cm^3
• 极化性: 43.94149 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 5