methyl 4-(5-methyl-4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 788265
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(oc1C)c1ccc(C(=O)OC)cc1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(C(C)C)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H30N4O3/c1-14(2)27(12-20-15(3)25-26(6)16(20)4)13-21-17(5)30-22(24-21)18-8-10-19(11-9-18)23(28)29-7/h8-11,14H,12-13H2,1-7H3
• InChIKey: WEPJNINVKQJDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-[4-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-[4-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}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): 1.5973026
• LogD (pH = 7.4): 3.1562579
• Log P: 3.422462
• 摩尔折射率: 139.4891 cm^3
• 极化性: 45.18414 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6