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

• ChemBase编号: 516195
• 分子式: C27H26FNO5
• 平均质量: 463.4974432
• 单一同位素质量: 463.17950116
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1cc(c(cc1)OC)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C27H26FNO5/c1-15-9-19-11-20(14-29-27(31)18-6-8-24(32-3)25(13-18)33-4)34-26(19)22(10-15)21-12-17(16(2)30)5-7-23(21)28/h5-10,12-13,20H,11,14H2,1-4H3,(H,29,31)
• InChIKey: BYONJEQFSUKIKN-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-dimethoxybenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.665437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3369207
• LogD (pH = 7.4): 4.336921
• Log P: 4.336921
• 摩尔折射率: 127.2881 cm^3
• 极化性: 49.36287 Å^3
• 极化表面积: 73.86 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: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.95
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5