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

• ChemBase编号: 424367
• 分子式: C34H37N3O6
• 平均质量: 583.67408
• 单一同位素质量: 583.26823592
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1cc2CCCCc2[nH]c1=O)CC1CCCO1)OC
• InChI: InChI=1S/C34H37N3O6/c1-40-28-13-7-5-11-24(28)31-22(18-25-29(41-2)14-15-30(42-3)32(25)36-31)19-37(20-23-10-8-16-43-23)34(39)26-17-21-9-4-6-12-27(21)35-33(26)38/h5,7,11,13-15,17-18,23H,4,6,8-10,12,16,19-20H2,1-3H3,(H,35,38)
• InChIKey: MSFTVUFWFLJQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-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-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-oxo-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0540304
• LogD (pH = 7.4): 4.0539865
• Log P: 4.0540924
• 摩尔折射率: 164.1015 cm^3
• 极化性: 65.35839 Å^3
• 极化表面积: 99.22 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: 7
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.18
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 6