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

• ChemBase编号: 550897
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H17N3O2S2/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/h3-7,9H,8,10H2,1-2H3,(H,18,22)
• InChIKey: PUKCFDANTRQHNT-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-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxoquinoline-4-carboxamide
• 别名: 1-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5525675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5703561
• LogD (pH = 7.4): 1.5704056
• Log P: 1.5704062
• 摩尔折射率: 97.3329 cm^3
• 极化性: 37.008816 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: 1.81
• LOG S: -3.37
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5