N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide

• ChemBase编号: 402778
• 分子式: C26H30FN3O
• 平均质量: 419.5343032
• 单一同位素质量: 419.23729082
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)C1CCC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CCC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H30FN3O/c1-18-7-10-21-16-22(25(29(2)3)28-24(21)15-18)17-30(26(31)20-5-4-6-20)14-13-19-8-11-23(27)12-9-19/h7-12,15-16,20H,4-6,13-14,17H2,1-3H3
• InChIKey: OZGKXZIVZVYEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.326392
• LogD (pH = 7.4): 5.8801928
• Log P: 5.8953156
• 摩尔折射率: 124.1607 cm^3
• 极化性: 47.985363 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: 5.61
• LOG S: -6.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6