N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 407461
• 分子式: C30H33N3O3S
• 平均质量: 515.66632
• 单一同位素质量: 515.22426293
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(ccc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C30H33N3O3S/c1-19-8-6-9-23(14-19)28-24(16-22-10-11-25(37-5)17-27(22)32-28)18-33(12-7-13-36-4)30(35)26-15-20(2)21(3)31-29(26)34/h6,8-11,14-17H,7,12-13,18H2,1-5H3,(H,31,34)
• InChIKey: KOECEAACRYOZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-5,6-dimethyl-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7578144
• LogD (pH = 7.4): 4.759654
• Log P: 4.7597747
• 摩尔折射率: 152.8434 cm^3
• 极化性: 60.430534 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.67
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7