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

• ChemBase编号: 645445
• 分子式: C26H24F3N3O2S
• 平均质量: 499.5478696
• 单一同位素质量: 499.15413268
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1ccc(C(F)(F)F)cc1)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccco1)N(C)C
• InChI: InChI=1S/C26H24F3N3O2S/c1-31(2)24-19(13-18-8-11-22(35-3)14-23(18)30-24)15-32(16-21-5-4-12-34-21)25(33)17-6-9-20(10-7-17)26(27,28)29/h4-14H,15-16H2,1-3H3
• InChIKey: GEGKPCVCAYIJDJ-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.984219
• LogD (pH = 7.4): 6.144164
• Log P: 6.1466527
• 摩尔折射率: 133.9419 cm^3
• 极化性: 50.145172 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 5.69
• LOG S: -9.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5