1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 421779
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: N1(C(=O)CC(c2c1cccc2)C(=O)NCc1nc(sc1)CSC)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C17H19N3O2S2/c1-20-14-6-4-3-5-12(14)13(7-16(20)21)17(22)18-8-11-9-24-15(19-11)10-23-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: LFWDTUNBLUFTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-3,4-dihydroquinoline-4-carboxamide
• 别名: 1-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2214901
• LogD (pH = 7.4): 1.2215391
• Log P: 1.2215401
• 摩尔折射率: 96.4803 cm^3
• 极化性: 37.187546 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: 1.42
• LOG S: -3.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5