N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 758698
• 分子式: C32H36N4O2
• 平均质量: 508.65384
• 单一同位素质量: 508.28382641
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)cccc2C)c1cc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2cccc(c2nc1c1cccc(c1)C)C)C
• InChI: InChI=1S/C32H36N4O2/c1-21-9-7-12-24(17-21)30-26(18-25-13-8-10-22(2)29(25)34-30)20-36(16-15-35(3)4)32(38)27-19-23-11-5-6-14-28(23)33-31(27)37/h7-10,12-13,17-19H,5-6,11,14-16,20H2,1-4H3,(H,33,37)
• InChIKey: JUESNYZNGSKWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[8-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.964739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2951186
• LogD (pH = 7.4): 4.0554833
• Log P: 5.1540046
• 摩尔折射率: 154.5587 cm^3
• 极化性: 61.14064 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -5.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6