N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(4-fluorophenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 347156
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCC(=O)c1ccc(cc1)F)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C28H32FN3O3/c1-19-6-4-7-21-16-22(28(31(2)3)30-27(19)21)17-32(18-24-8-5-15-35-24)26(34)14-13-25(33)20-9-11-23(29)12-10-20/h4,6-7,9-12,16,24H,5,8,13-15,17-18H2,1-3H3
• InChIKey: WNKNQGXJVCEMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(4-fluorophenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-4-(4-fluorophenyl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-4-(4-fluorophenyl)-4-oxo-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.993061
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3155556
• LogD (pH = 7.4): 4.6489525
• Log P: 4.655507
• 摩尔折射率: 135.758 cm^3
• 极化性: 52.40053 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.54
• LOG S: -5.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8