N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 595289
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)C1CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCC1)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C25H26ClN3O3/c1-28(2)24-19(11-18-7-8-20(26)12-21(18)27-24)14-29(25(30)17-4-3-5-17)13-16-6-9-22-23(10-16)32-15-31-22/h6-12,17H,3-5,13-15H2,1-2H3
• InChIKey: JXCFZYKHDWHBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}cyclobutanecarboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1163707
• LogD (pH = 7.4): 5.176977
• Log P: 5.1778092
• 摩尔折射率: 124.7198 cm^3
• 极化性: 49.042202 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.37
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5