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

• ChemBase编号: 676736
• 分子式: C29H36FN3O2
• 平均质量: 477.6134432
• 单一同位素质量: 477.27915563
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)C1CC(OCC1)(C)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CCOC(C1)(C)C)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C29H36FN3O2/c1-20-6-9-22-17-24(27(32(4)5)31-26(22)16-20)19-33(14-12-21-7-10-25(30)11-8-21)28(34)23-13-15-35-29(2,3)18-23/h6-11,16-17,23H,12-15,18-19H2,1-5H3
• InChIKey: IFZSDQCUPWYOES-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]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2201843
• LogD (pH = 7.4): 5.7739854
• Log P: 5.7891083
• 摩尔折射率: 139.9682 cm^3
• 极化性: 54.1954 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.37
• LOG S: -8.49
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6