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

• ChemBase编号: 493195
• 分子式: C31H35N5O5
• 平均质量: 557.6401
• 单一同位素质量: 557.26381925
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CCn1nc(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1ccc(n1)C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C31H35N5O5/c1-21-10-14-36(33-21)15-11-29(37)35(18-22-6-7-26-28(16-22)41-20-40-26)19-23-17-24-25(38-2)8-9-27(39-3)30(24)32-31(23)34-12-4-5-13-34/h6-10,14,16-17H,4-5,11-13,15,18-20H2,1-3H3
• InChIKey: KWQXTRTVAXGLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.8857603
• LogD (pH = 7.4): 3.91035
• Log P: 3.9106722
• 摩尔折射率: 166.0754 cm^3
• 极化性: 60.3863 Å^3
• 极化表面积: 91.18 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: 5.17
• LOG S: -5.79
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 8