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

• ChemBase编号: 671886
• 分子式: C31H33FN4O2
• 平均质量: 512.6177232
• 单一同位素质量: 512.25875454
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C31H33FN4O2/c1-20-8-4-6-10-25(20)29-23(16-22-12-13-24(32)18-28(22)33-29)19-36(15-14-35(2)3)31(38)26-17-21-9-5-7-11-27(21)34-30(26)37/h4,6,8,10,12-13,16-18H,5,7,9,11,14-15,19H2,1-3H3,(H,34,37)
• InChIKey: JFBIAWMUYSIKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-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-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-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): 1.9286398
• LogD (pH = 7.4): 3.6848176
• Log P: 4.783285
• 摩尔折射率: 149.7339 cm^3
• 极化性: 58.955563 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: 4.74
• LOG S: -4.78
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6