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

• ChemBase编号: 494370
• 分子式: C28H28FNO6
• 平均质量: 493.5234232
• 单一同位素质量: 493.19006584
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(c(c(c1)OC)OC)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C28H28FNO6/c1-15-8-18-10-20(14-30-28(32)19-12-24(33-3)27(35-5)25(13-19)34-4)36-26(18)22(9-15)21-11-17(16(2)31)6-7-23(21)29/h6-9,11-13,20H,10,14H2,1-5H3,(H,30,32)
• InChIKey: FVYNPLFVAXADEC-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}-3,4,5-trimethoxybenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4,5-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.325234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.17925
• LogD (pH = 7.4): 4.17925
• Log P: 4.17925
• 摩尔折射率: 133.7513 cm^3
• 极化性: 51.89314 Å^3
• 极化表面积: 83.09 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: 6
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.83
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 5