4-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 684547
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2sc(nc2C)C(C)C)c2c(N1)cccc2
• InChI: InChI=1S/C17H19N3O2S/c1-9(2)17-18-10(3)15(23-17)16(22)20-13-8-14(21)19-12-7-5-4-6-11(12)13/h4-7,9,13H,8H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: QYYGBFWWXVMVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.983946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2969866
• LogD (pH = 7.4): 2.297042
• Log P: 2.2970438
• 摩尔折射率: 90.5453 cm^3
• 极化性: 33.768627 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: 1.79
• LOG S: -3.13
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3