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

• ChemBase编号: 834789
• 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)c1c(c(OC)ccc1)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C27H26FNO5/c1-15-10-18-12-19(14-29-27(31)20-6-5-7-24(32-3)26(20)33-4)34-25(18)22(11-15)21-13-17(16(2)30)8-9-23(21)28/h5-11,13,19H,12,14H2,1-4H3,(H,29,31)
• InChIKey: JZPJQYVIQUHULC-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-dimethoxybenzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.787285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3369207
• LogD (pH = 7.4): 4.3369207
• Log P: 4.336921
• 摩尔折射率: 127.2881 cm^3
• 极化性: 49.365555 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: 4.82
• LOG S: -6.96
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5