2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 628014
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H19N3O2/c1-11-5-12(2)17-13(9-22-15(17)6-11)7-16(21)19-4-3-14-8-18-10-20-14/h5-6,8-10H,3-4,7H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: PJFKWNRMKCHJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.099821
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3490814
• LogD (pH = 7.4): 2.0861547
• Log P: 2.1381814
• 摩尔折射率: 84.7526 cm^3
• 极化性: 33.209446 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 1.7
• LOG S: -2.82
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5