N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 586100
• 分子式: C28H28FNO5
• 平均质量: 477.5240232
• 单一同位素质量: 477.19515122
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1cc(c(cc1)OC)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C28H28FNO5/c1-16-9-20-13-21(15-30-27(32)12-18-5-8-25(33-3)26(11-18)34-4)35-28(20)23(10-16)22-14-19(17(2)31)6-7-24(22)29/h5-11,14,21H,12-13,15H2,1-4H3,(H,30,32)
• InChIKey: HZJGASXQYVCXRB-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-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.620598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.317086
• LogD (pH = 7.4): 4.317086
• Log P: 4.317086
• 摩尔折射率: 131.3395 cm^3
• 极化性: 51.417213 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.78
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6