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

• ChemBase编号: 476438
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C20H22N2O3S/c1-22(12-13-5-4-6-15(9-13)26-3)20(24)17-11-19(23)21-18-8-7-14(25-2)10-16(17)18/h4-10,17H,11-12H2,1-3H3,(H,21,23)
• InChIKey: FOZDXYPDXDJXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.574792
• LogD (pH = 7.4): 2.574792
• Log P: 2.574792
• 摩尔折射率: 105.8761 cm^3
• 极化性: 40.04175 Å^3
• 极化表面积: 58.64 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: 2.25
• LOG S: -3.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5