N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-benzofuran-7-carboxamide

• ChemBase编号: 488521
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c12c(C(=O)NCCc3nc[nH]c3)cccc2cc(o1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N3O2/c1-10-7-11-3-2-4-13(14(11)20-10)15(19)17-6-5-12-8-16-9-18-12/h2-4,7-9H,5-6H2,1H3,(H,16,18)(H,17,19)
• InChIKey: PULOVEDVCZOECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.099693
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5416361
• LogD (pH = 7.4): 1.2787081
• Log P: 1.3307346
• 摩尔折射率: 75.7685 cm^3
• 极化性: 29.393806 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.37
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4