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

• ChemBase编号: 372256
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)CC
• InChI: InChI=1S/C20H24N2O2/c1-3-14(4-2)20(23)22-13-17-12-16-6-5-7-18(19(16)24-17)15-8-10-21-11-9-15/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,22,23)
• InChIKey: OAMOGWCKBXTADI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.446879
• LogD (pH = 7.4): 3.498594
• Log P: 3.4993052
• 摩尔折射率: 94.2773 cm^3
• 极化性: 38.13329 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.83
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4