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

• ChemBase编号: 531433
• 分子式: C27H26FNO4
• 平均质量: 447.4980432
• 单一同位素质量: 447.18458654
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1cc(OC)ccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cccc(c1)CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C27H26FNO4/c1-16-9-20-13-22(15-29-26(31)12-18-5-4-6-21(11-18)32-3)33-27(20)24(10-16)23-14-19(17(2)30)7-8-25(23)28/h4-11,14,22H,12-13,15H2,1-3H3,(H,29,31)
• InChIKey: BQOFUCPNUPSJPC-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-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.696375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4747577
• LogD (pH = 7.4): 4.4747577
• Log P: 4.4747577
• 摩尔折射率: 124.8763 cm^3
• 极化性: 48.896152 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 4.92
• LOG S: -6.8
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6