4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase编号: 475263
• 分子式: C24H23F3N2O2
• 平均质量: 428.4468296
• 单一同位素质量: 428.17116265
• SMILES: c12c(c3cc4c(nc(cc4)C)cc3)cc(cc1CC(O2)CNC(=O)CCC(F)(F)F)C
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H23F3N2O2/c1-14-9-18-12-19(13-28-22(30)7-8-24(25,26)27)31-23(18)20(10-14)16-5-6-21-17(11-16)4-3-15(2)29-21/h3-6,9-11,19H,7-8,12-13H2,1-2H3,(H,28,30)
• InChIKey: GWZLPOKVBOUWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• 别名: 4,4,4-trifluoro-N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.24187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.594238
• LogD (pH = 7.4): 4.7201533
• Log P: 4.7220306
• 摩尔折射率: 111.596 cm^3
• 极化性: 44.527893 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.89
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5