N-[2-(1H-imidazol-4-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 590561
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17N3O3/c1-10-13-4-3-12(21-2)7-14(13)22-15(10)16(20)18-6-5-11-8-17-9-19-11/h3-4,7-9H,5-6H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: ODPPKFIHZPOKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61782616
• LogD (pH = 7.4): 1.3548981
• Log P: 1.4069245
• 摩尔折射率: 82.0007 cm^3
• 极化性: 31.918615 Å^3
• 极化表面积: 80.15 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.58
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5