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

• ChemBase编号: 365555
• 分子式: C19H19F2NO2S
• 平均质量: 363.4214664
• 单一同位素质量: 363.11045629
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)CSC)F
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H19F2NO2S/c1-11-5-12(3-4-17(11)21)16-8-14(20)6-13-7-15(24-19(13)16)9-22-18(23)10-25-2/h3-6,8,15H,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: MUIOPDODFWKTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9967182
• LogD (pH = 7.4): 3.9967182
• Log P: 3.9967182
• 摩尔折射率: 95.985 cm^3
• 极化性: 37.619827 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.21
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4