4-(4-methoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxobutanamide

• ChemBase编号: 366704
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C26H26N2O4/c1-17-5-4-14-27-25(17)22-7-3-6-19-15-21(32-26(19)22)16-28-24(30)13-12-23(29)18-8-10-20(31-2)11-9-18/h3-11,14,21H,12-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: YJCUEKWGLCGDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxobutanamide
• 别名: 4-(4-methoxyphenyl)-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.887482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6689427
• LogD (pH = 7.4): 3.6871111
• Log P: 3.6873481
• 摩尔折射率: 121.7167 cm^3
• 极化性: 48.359 Å^3
• 极化表面积: 77.52 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: 4.17
• LOG S: -5.77
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7