N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 384473
• 分子式: C25H24ClN3O3
• 平均质量: 449.92936
• 单一同位素质量: 449.15061932
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCCC1)CN(C(=O)c1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)C1CC1)N1CCCC1
• InChI: InChI=1S/C25H24ClN3O3/c26-19-5-3-16-11-18(24(27-21(16)13-19)28-9-1-2-10-28)14-29(20-6-7-20)25(30)17-4-8-22-23(12-17)32-15-31-22/h3-5,8,11-13,20H,1-2,6-7,9-10,14-15H2
• InChIKey: KEWZPFZNJZQZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-cyclopropyl-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9014463
• LogD (pH = 7.4): 4.9537964
• Log P: 4.9545074
• 摩尔折射率: 123.5297 cm^3
• 极化性: 48.100166 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -4.97
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5