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

• ChemBase编号: 694789
• 分子式: C34H33N3O5
• 平均质量: 563.64292
• 单一同位素质量: 563.24202117
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1cc(ccc1)C)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc3CCCCc3[nH]c1=O)Cc1ccco1)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C34H33N3O5/c1-21-8-6-10-23(16-21)31-24(18-26-29(40-2)13-14-30(41-3)32(26)36-31)19-37(20-25-11-7-15-42-25)34(39)27-17-22-9-4-5-12-28(22)35-33(27)38/h6-8,10-11,13-18H,4-5,9,12,19-20H2,1-3H3,(H,35,38)
• InChIKey: LZSWSZPOQWRVCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.090995
• LogD (pH = 7.4): 5.0912066
• Log P: 5.0913157
• 摩尔折射率: 161.4283 cm^3
• 极化性: 63.73791 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.23
• LOG S: -6.45
• 极化表面积: 97.66 Å^2
• 可自由旋转的化学键: 6