2-methoxy-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 394630
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)COC)C
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C18H20N2O3/c1-12-7-13-9-14(10-20-17(21)11-22-2)23-18(13)15(8-12)16-5-3-4-6-19-16/h3-8,14H,9-11H2,1-2H3,(H,20,21)
• InChIKey: OQRRCZDEXDRGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.244553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.08574
• LogD (pH = 7.4): 2.0917192
• Log P: 2.091796
• 摩尔折射率: 86.9965 cm^3
• 极化性: 35.04061 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: 2.41
• LOG S: -3.44
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4