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

• ChemBase编号: 596342
• 分子式: C32H37N5O5
• 平均质量: 571.66668
• 单一同位素质量: 571.27946931
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)CCn1nc(cc1C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C32H37N5O5/c1-21-15-22(2)37(34-21)14-11-30(38)36(18-23-7-8-27-29(16-23)42-20-41-27)19-24-17-25-26(39-3)9-10-28(40-4)31(25)33-32(24)35-12-5-6-13-35/h7-10,15-17H,5-6,11-14,18-20H2,1-4H3
• InChIKey: UFTBPSBBRXYYRL-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-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): 4.083366
• LogD (pH = 7.4): 4.1098866
• Log P: 4.110234
• 摩尔折射率: 171.2251 cm^3
• 极化性: 62.14825 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: 5.43
• LOG S: -6.29
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 8