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

• ChemBase编号: 429342
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1cc(ccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H22N2O2/c1-16-4-2-5-17(12-16)13-22(26)25-15-20-14-19-6-3-7-21(23(19)27-20)18-8-10-24-11-9-18/h2-12,20H,13-15H2,1H3,(H,25,26)
• InChIKey: XRALTOPYBANCDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.506451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6619809
• LogD (pH = 7.4): 3.7136958
• Log P: 3.714407
• 摩尔折射率: 105.637 cm^3
• 极化性: 42.143322 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5