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

• ChemBase编号: 672647
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CN(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CN(CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C)C
• InChI: InChI=1S/C22H25FN2O3/c1-13-7-16-9-17(11-24-21(27)12-25(3)4)28-22(16)19(8-13)18-10-15(14(2)26)5-6-20(18)23/h5-8,10,17H,9,11-12H2,1-4H3,(H,24,27)
• InChIKey: UTMRLIUMKNAAGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6965919
• LogD (pH = 7.4): 2.3346043
• Log P: 2.6895876
• 摩尔折射率: 107.1202 cm^3
• 极化性: 41.996075 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5