6-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 646716
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(n(c(cn1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C)SC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H20N4O3S/c1-21-10(9-19-17(21)25-3)8-18-16(23)13-7-15(22)20-14-5-4-11(24-2)6-12(13)14/h4-6,9,13H,7-8H2,1-3H3,(H,18,23)(H,20,22)
• InChIKey: APECVCZCJGBSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.627092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9658075
• LogD (pH = 7.4): 1.0592115
• Log P: 1.060573
• 摩尔折射率: 98.1817 cm^3
• 极化性: 36.83624 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.42
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5