N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

• ChemBase编号: 453572
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: n1c2c(cc(c1c1ccc(cc1)C)CN(C(=O)c1occc1)CCN(C)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccco1)CCN(C)C)c(n2)c1ccc(cc1)C)OC
• InChI: InChI=1S/C28H31N3O4/c1-19-8-10-20(11-9-19)26-21(17-22-23(33-4)12-13-24(34-5)27(22)29-26)18-31(15-14-30(2)3)28(32)25-7-6-16-35-25/h6-13,16-17H,14-15,18H2,1-5H3
• InChIKey: CBYDRDNDCNZZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-[2-(dimethylamino)ethyl]-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6092023
• LogD (pH = 7.4): 3.3650384
• Log P: 4.463412
• 摩尔折射率: 136.6055 cm^3
• 极化性: 54.751934 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.24
• LOG S: -3.6
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6