N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 529389
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)CCc1c(OC)cccc1)Cc1occc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1
• InChI: InChI=1S/C28H31N3O3S/c1-30(2)28-22(16-21-11-13-24(35-4)17-25(21)29-28)18-31(19-23-9-7-15-34-23)27(32)14-12-20-8-5-6-10-26(20)33-3/h5-11,13,15-17H,12,14,18-19H2,1-4H3
• InChIKey: KDZITKUUOZCLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3734097
• LogD (pH = 7.4): 5.5333776
• Log P: 5.535867
• 摩尔折射率: 143.0838 cm^3
• 极化性: 55.636806 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.28
• LOG S: -6.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7