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

• ChemBase编号: 394132
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)CCc2c1cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O2S/c1-12(19-13(2)25-14(3)20-19)21(4)18(24)11-22-16-8-6-5-7-15(16)9-10-17(22)23/h5-8,12H,9-11H2,1-4H3
• InChIKey: HYIVFKGZNBNIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.22498
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2982206
• LogD (pH = 7.4): 2.3014638
• Log P: 2.3015053
• 摩尔折射率: 98.2917 cm^3
• 极化性: 37.635357 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4