N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 349292
• 分子式: C33H35FN4O4
• 平均质量: 570.6538032
• 单一同位素质量: 570.26423384
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C33H35FN4O4/c1-41-27-11-8-24-18-25(31(35-30(24)20-27)37-14-16-42-17-15-37)21-38(13-12-22-6-9-26(34)10-7-22)33(40)28-19-23-4-2-3-5-29(23)36-32(28)39/h6-11,18-20H,2-5,12-17,21H2,1H3,(H,36,39)
• InChIKey: SOJJZTGMCCSSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 10.96338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.078537
• LogD (pH = 7.4): 4.546314
• Log P: 4.557607
• 摩尔折射率: 161.5568 cm^3
• 极化性: 61.579197 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.33
• LOG S: -8.36
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7