2-methoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 504551
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C17H18N2O3/c1-21-11-16(20)19-10-14-9-13-3-2-4-15(17(13)22-14)12-5-7-18-8-6-12/h2-8,14H,9-11H2,1H3,(H,19,20)
• InChIKey: CCROYIBRRLQCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.133771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.140098
• LogD (pH = 7.4): 1.1918129
• Log P: 1.1925243
• 摩尔折射率: 82.3273 cm^3
• 极化性: 33.27171 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.11
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4