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

• ChemBase编号: 483390
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)SC)Cc1ccco1
• InChI: InChI=1S/C26H27N3O3S/c1-28(2)25-20(14-19-9-12-23(33-4)15-24(19)27-25)16-29(17-22-6-5-13-32-22)26(30)18-7-10-21(31-3)11-8-18/h5-15H,16-17H2,1-4H3
• InChIKey: VQFIDYNHJQQXFR-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)-4-methoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-methoxybenzamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9486995
• LogD (pH = 7.4): 5.108644
• Log P: 5.111133
• 摩尔折射率: 134.4314 cm^3
• 极化性: 51.726814 Å^3
• 极化表面积: 58.81 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: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5