2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 414249
• 分子式: C18H13N3O2S2
• 平均质量: 367.44472
• 单一同位素质量: 367.04491867
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H13N3O2S2/c22-16-8-13(12-4-1-2-5-14(12)21-16)17(23)19-9-11-10-25-18(20-11)15-6-3-7-24-15/h1-8,10H,9H2,(H,19,23)(H,21,22)
• InChIKey: QDCNTFTUYRAWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3527565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7715924
• LogD (pH = 7.4): 2.7716184
• Log P: 2.771619
• 摩尔折射率: 109.2876 cm^3
• 极化性: 37.373795 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: 2.62
• LOG S: -4.12
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4