2-(2-methyl-1,3-thiazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]acetamide

• ChemBase编号: 358565
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: N1C(=O)[C@@H](NC(=O)Cc2nc(sc2)C)Cc2c1cccc2
• Canonical SMILES: O=C(N[C@H]1Cc2ccccc2NC1=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N3O2S/c1-9-16-11(8-21-9)7-14(19)17-13-6-10-4-2-3-5-12(10)18-15(13)20/h2-5,8,13H,6-7H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1
• InChIKey: HINZFJXJOGSFOV-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.96239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3582075
• LogD (pH = 7.4): 1.3595377
• Log P: 1.3595654
• 摩尔折射率: 80.7784 cm^3
• 极化性: 30.374613 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.1
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3