N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 338657
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)C1CCCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCC1)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H35N3O4/c1-33-24-12-13-25(34-2)26-23(24)17-21(27(29-26)30-14-6-7-15-30)18-31(19-22-11-8-16-35-22)28(32)20-9-4-3-5-10-20/h8,11-13,16-17,20H,3-7,9-10,14-15,18-19H2,1-2H3
• InChIKey: APYJRYLMNAZNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9665327
• LogD (pH = 7.4): 4.9900613
• Log P: 4.99037
• 摩尔折射率: 136.2084 cm^3
• 极化性: 53.258884 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.95
• LOG S: -5.22
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6