N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 659778
• 分子式: C33H31ClN4O5
• 平均质量: 599.07604
• 单一同位素质量: 598.19829779
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1)C)Cc1cc2c(OCO2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)Cc1ccc3c(c1)OCO3)c(n2)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C33H31ClN4O5/c1-21-11-13-38(36-21)14-12-31(39)37(18-22-7-8-28-30(15-22)43-20-42-28)19-24-17-26-27(40-2)9-10-29(41-3)33(26)35-32(24)23-5-4-6-25(34)16-23/h4-11,13,15-17H,12,14,18-20H2,1-3H3
• InChIKey: MAOHAWKBDFVMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(3-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.4383755
• LogD (pH = 7.4): 5.43948
• Log P: 5.4394937
• 摩尔折射率: 173.3613 cm^3
• 极化性: 65.422905 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 5.93
• LOG S: -6.6
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 8