N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 461956
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCc1c([nH]nc1C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H28FN3O3/c1-14-9-19-11-20(13-28-25(32)8-6-21-15(2)29-30-16(21)3)33-26(19)23(10-14)22-12-18(17(4)31)5-7-24(22)27/h5,7,9-10,12,20H,6,8,11,13H2,1-4H3,(H,28,32)(H,29,30)
• InChIKey: LIJACXKNHRECBJ-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}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.635266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7086864
• LogD (pH = 7.4): 3.7120697
• Log P: 3.7121131
• 摩尔折射率: 126.4427 cm^3
• 极化性: 48.55516 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -7.11
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7