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

• ChemBase编号: 845987
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)N(Cc1cc2c(OC)ccc(c2nc1N1CCCC1)OC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N3O5/c1-4-25(31)30(15-18-7-8-22-24(13-18)35-17-34-22)16-19-14-20-21(32-2)9-10-23(33-3)26(20)28-27(19)29-11-5-6-12-29/h7-10,13-14H,4-6,11-12,15-17H2,1-3H3
• InChIKey: JWJISMBYGWWXFA-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}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.1165533
• LogD (pH = 7.4): 4.140082
• Log P: 4.1403904
• 摩尔折射率: 133.0091 cm^3
• 极化性: 52.219555 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.32
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5