N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 354121
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-13-10-17(23)15-6-4-5-7-16(15)22(13)11-19(24)21(3)9-8-18-14(2)20-12-25-18/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: TYLIHXUPJNJSSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.982666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0417356
• LogD (pH = 7.4): 2.0420604
• Log P: 2.0420647
• 摩尔折射率: 101.8348 cm^3
• 极化性: 37.46296 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5