2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 744756
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N(C(c1ccncc1)C)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C20H22N2O2/c1-4-15-5-6-19-18(11-15)17(13-24-19)12-20(23)22(3)14(2)16-7-9-21-10-8-16/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: UYEPJHYCYSVGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(5-ethyl-1-benzofuran-3-yl)-N-methyl-N-(1-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Log P: 3.2918928
• 摩尔折射率: 94.339 cm^3
• 极化性: 37.43531 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.183672
• LogD (pH = 7.4): 3.290297

Provided by Chembridge

• Log P: 3.07
• LOG S: -2.87
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0