N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,2-diphenylacetamide

• ChemBase编号: 359338
• 分子式: C31H28FN3O2
• 平均质量: 493.5713232
• 单一同位素质量: 493.21655537
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)C(c1ccccc1)c1ccccc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C(c1ccccc1)c1ccccc1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C31H28FN3O2/c1-34(2)30-25(18-24-15-16-26(32)19-28(24)33-30)20-35(21-27-14-9-17-37-27)31(36)29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-19,29H,20-21H2,1-2H3
• InChIKey: DDUOFUBUQHIAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,2-diphenylacetamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,2-diphenylacetamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-2,2-diphenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3196063
• LogD (pH = 7.4): 6.4384894
• Log P: 6.4402447
• 摩尔折射率: 144.1466 cm^3
• 极化性: 55.632664 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: 5.82
• LOG S: -6.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7