N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 449992
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1c2c(ccc1)cccc2)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc2c1cccc2)C1CC1)N(C)C
• InChI: InChI=1S/C27H27N3O/c1-18-11-12-20-16-21(26(29(2)3)28-25(20)15-18)17-30(22-13-14-22)27(31)24-10-6-8-19-7-4-5-9-23(19)24/h4-12,15-16,22H,13-14,17H2,1-3H3
• InChIKey: IFTBDVXPDAPFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-1-naphthamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2555165
• LogD (pH = 7.4): 5.8092127
• Log P: 5.82433
• 摩尔折射率: 126.9084 cm^3
• 极化性: 50.223175 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: 5.82
• LOG S: -5.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4