N-benzyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 383468
• 分子式: C21H17N3O2S
• 平均质量: 375.44358
• 单一同位素质量: 375.1041478
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C21H17N3O2S/c25-19-12-18(23-17-9-5-4-8-16(17)19)21(26)24(14-20-22-10-11-27-20)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,23,25)
• InChIKey: PMKWKEAJAIMHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-benzyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1H-quinoline-2-carboxamide
• 别名: N-benzyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.250777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3979433
• LogD (pH = 7.4): 3.3446205
• Log P: 3.3988714
• 摩尔折射率: 107.7002 cm^3
• 极化性: 39.76461 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.24
• LOG S: -2.99
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5