1-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 572238
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C19H19N3O2S2/c1-22-15-6-3-2-5-12(15)9-14(19(22)24)17(23)20-10-13-11-26-18(21-13)16-7-4-8-25-16/h4,7-9,11H,2-3,5-6,10H2,1H3,(H,20,23)
• InChIKey: GVFJUBOMRVBEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.308197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4599433
• LogD (pH = 7.4): 2.4599688
• Log P: 2.4599698
• 摩尔折射率: 114.4494 cm^3
• 极化性: 39.651356 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4