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

• ChemBase编号: 361830
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c12c(c3cc(c(cc3)F)C)cc(cc1CC(O2)CNC(=O)CN(C)C)F
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H22F2N2O2/c1-12-6-13(4-5-18(12)22)17-9-15(21)7-14-8-16(26-20(14)17)10-23-19(25)11-24(2)3/h4-7,9,16H,8,10-11H2,1-3H3,(H,23,25)
• InChIKey: ZGBCYJUCZDUBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2816464
• LogD (pH = 7.4): 2.9196575
• Log P: 3.274642
• 摩尔折射率: 96.9338 cm^3
• 极化性: 37.919178 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4