N,6-dimethyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 371555
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H21N3O2S/c1-11(2)18-20-13(10-25-18)9-22(4)19(24)15-8-17(23)21-16-6-5-12(3)7-14(15)16/h5-8,10-11H,9H2,1-4H3,(H,21,23)
• InChIKey: NMKKHGVAHCFBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6-dimethyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,6-dimethyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.629235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0727906
• LogD (pH = 7.4): 3.0733774
• Log P: 3.073385
• 摩尔折射率: 100.8761 cm^3
• 极化性: 37.46075 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: 2.23
• LOG S: -3.69
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4