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

• ChemBase编号: 499823
• 分子式: C26H26FN3O2S
• 平均质量: 463.5669432
• 单一同位素质量: 463.17297631
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)Cc1ccc(F)cc1)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1ccc(cc1)F)Cc1ccco1)N(C)C
• InChI: InChI=1S/C26H26FN3O2S/c1-29(2)26-20(14-19-8-11-23(33-3)15-24(19)28-26)16-30(17-22-5-4-12-32-22)25(31)13-18-6-9-21(27)10-7-18/h4-12,14-15H,13,16-17H2,1-3H3
• InChIKey: IMEQBOACAKTBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-2-(4-fluorophenyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2292147
• LogD (pH = 7.4): 5.3891826
• Log P: 5.3916717
• 摩尔折射率: 132.236 cm^3
• 极化性: 50.910286 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: 4.98
• LOG S: -6.82
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6