N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-oxo-N-(oxolan-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 602118
• 分子式: C32H32ClN3O4
• 平均质量: 558.06718
• 单一同位素质量: 557.2081342
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cc2CCCCc2[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C32H32ClN3O4/c1-39-25-12-9-20(10-13-25)30-23(15-22-8-11-24(33)17-29(22)34-30)18-36(19-26-6-4-14-40-26)32(38)27-16-21-5-2-3-7-28(21)35-31(27)37/h8-13,15-17,26H,2-7,14,18-19H2,1H3,(H,35,37)
• InChIKey: XTZNIZHHHQKDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-oxo-N-(oxolan-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-oxo-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.96335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.972636
• LogD (pH = 7.4): 4.973364
• Log P: 4.9734797
• 摩尔折射率: 155.9799 cm^3
• 极化性: 62.17587 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 5.34
• LOG S: -6.7
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6