4-(4-chlorophenyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]butanamide

• ChemBase编号: 749878
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1C(=O)[C@@H](NC(=O)CCCc2ccc(Cl)cc2)Cc2c1cccc2
• Canonical SMILES: O=C(N[C@H]1Cc2ccccc2NC1=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClN2O2/c20-15-10-8-13(9-11-15)4-3-7-18(23)21-17-12-14-5-1-2-6-16(14)22-19(17)24/h1-2,5-6,8-11,17H,3-4,7,12H2,(H,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: HYAWXWNJMQBKFW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.894306
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6850393
• LogD (pH = 7.4): 3.6850271
• Log P: 3.6850395
• 摩尔折射率: 95.5081 cm^3
• 极化性: 36.350716 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.7
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5