2-methoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenylacetamide

• ChemBase编号: 362558
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C24H24N2O3/c1-16-8-7-13-25-21(16)20-12-6-11-18-14-19(29-22(18)20)15-26-24(27)23(28-2)17-9-4-3-5-10-17/h3-13,19,23H,14-15H2,1-2H3,(H,26,27)
• InChIKey: DRORJGXPBVGJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.921789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.00982
• LogD (pH = 7.4): 4.0279884
• Log P: 4.0282254
• 摩尔折射率: 111.3544 cm^3
• 极化性: 44.650974 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.26
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5