N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 455488
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12nc(sc1CCCC2NC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-10-19-17-14(7-4-8-15(17)24-10)21-18(23)12-9-16(22)20-13-6-3-2-5-11(12)13/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,20,22)(H,21,23)
• InChIKey: WBFNLQKPUIWDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.085138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3634982
• LogD (pH = 7.4): 2.3661523
• Log P: 2.366187
• 摩尔折射率: 93.9318 cm^3
• 极化性: 34.899265 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 2