N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 784210
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H17N3O2S/c1-10-11(2)23-16(19-10)7-8-18-17(22)13-9-15(21)20-14-6-4-3-5-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: ZVMMWFUQUYQVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.36811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9744693
• LogD (pH = 7.4): 1.9756238
• Log P: 1.9756391
• 摩尔折射率: 91.4925 cm^3
• 极化性: 33.784096 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.19
• LOG S: -3.46
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4