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

• ChemBase编号: 335373
• 分子式: C20H18F5NO2
• 平均质量: 399.354436
• 单一同位素质量: 399.12576992
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)CCC(F)(F)F)F
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H18F5NO2/c1-11-6-12(2-3-17(11)22)16-9-14(21)7-13-8-15(28-19(13)16)10-26-18(27)4-5-20(23,24)25/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,26,27)
• InChIKey: KVQWKKNMYMOXBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7184095
• LogD (pH = 7.4): 4.7184043
• Log P: 4.7184095
• 摩尔折射率: 93.516 cm^3
• 极化性: 35.7364 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.15
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5