N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 753140
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-6-17-20-11(2)15(24-17)10-19-18(23)13-9-16(22)21-14-8-5-4-7-12(13)14/h4-5,7-9H,3,6,10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: FRFBJVXMIVDNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.363922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4190104
• LogD (pH = 7.4): 2.4201922
• Log P: 2.4202077
• 摩尔折射率: 95.8625 cm^3
• 极化性: 35.618656 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.4
• LOG S: -3.74
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5