N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 602825
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(nc(sc1)SC)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2S2/c1-19-13-6-4-3-5-11(13)10(7-14(19)20)8-17-15(21)12-9-23-16(18-12)22-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,21)
• InChIKey: FUJPBJDNZPLOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 92.5425 cm^3
• 极化性: 35.171604 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
• Acid pKa: 14.240107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2322285
• LogD (pH = 7.4): 2.2322285
• Log P: 2.2322285