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

• ChemBase编号: 640581
• 分子式: C23H21ClN2O3
• 平均质量: 408.87744
• 单一同位素质量: 408.12407022
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)COc1c(Cl)cccc1
• Canonical SMILES: O=C(COc1ccccc1Cl)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C23H21ClN2O3/c1-15-6-5-11-25-22(15)18-8-4-7-16-12-17(29-23(16)18)13-26-21(27)14-28-20-10-3-2-9-19(20)24/h2-11,17H,12-14H2,1H3,(H,26,27)
• InChIKey: QNFQGJXPHUPIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.485771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3684607
• LogD (pH = 7.4): 4.3866286
• Log P: 4.3868656
• 摩尔折射率: 111.31 cm^3
• 极化性: 44.658905 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: 4.6
• LOG S: -6.04
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6