3-chloro-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}benzamide

• ChemBase编号: 841721
• 分子式: C23H24ClN3O
• 平均质量: 393.90916
• 单一同位素质量: 393.16079008
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1cc(Cl)ccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)Cl)C1CC1)N(C)C
• InChI: InChI=1S/C23H24ClN3O/c1-15-7-8-16-12-18(22(26(2)3)25-21(16)11-15)14-27(20-9-10-20)23(28)17-5-4-6-19(24)13-17/h4-8,11-13,20H,9-10,14H2,1-3H3
• InChIKey: GOPMTABXSKVSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}benzamide
• 别名: 3-chloro-N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8700843
• LogD (pH = 7.4): 5.4237804
• Log P: 5.438898
• 摩尔折射率: 115.263 cm^3
• 极化性: 44.454323 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4