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

• ChemBase编号: 458096
• 分子式: C30H31N3O
• 平均质量: 449.58664
• 单一同位素质量: 449.24671263
• SMILES: C(=O)(N(Cc1c(nc2c(c1)ccc(c2)C)N(C)C)C1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)C(c1ccccc1)c1ccccc1)C1CC1)N(C)C
• InChI: InChI=1S/C30H31N3O/c1-21-14-15-24-19-25(29(32(2)3)31-27(24)18-21)20-33(26-16-17-26)30(34)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18-19,26,28H,16-17,20H2,1-3H3
• InChIKey: RWBOKNLOUBILEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9229426
• LogD (pH = 7.4): 6.476689
• Log P: 6.491809
• 摩尔折射率: 139.1791 cm^3
• 极化性: 54.33591 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.73
• LOG S: -5.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6