N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 508424
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)CCC=C)Cc1occc1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1
• InChI: InChI=1S/C23H27N3O2S/c1-5-6-9-22(27)26(16-19-8-7-12-28-19)15-18-13-17-10-11-20(29-4)14-21(17)24-23(18)25(2)3/h5,7-8,10-14H,1,6,9,15-16H2,2-4H3
• InChIKey: ZNYGMVFIXUJQOC-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)pent-4-enamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)pent-4-enamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5378575
• LogD (pH = 7.4): 4.697826
• Log P: 4.700315
• 摩尔折射率: 121.1707 cm^3
• 极化性: 46.970333 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.25
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7