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

• ChemBase编号: 737945
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C18H20N2O3/c1-12-5-4-8-19-17(12)15-7-3-6-13-9-14(23-18(13)15)10-20-16(21)11-22-2/h3-8,14H,9-11H2,1-2H3,(H,20,21)
• InChIKey: LRIKODVGLXYMEZ-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}acetamide
• IUPAC传统名: 2-methoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.248028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0733907
• LogD (pH = 7.4): 2.091559
• Log P: 2.091796
• 摩尔折射率: 86.9965 cm^3
• 极化性: 35.041042 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4