N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 704613
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19N3O2/c1-4-20-10-18-8-13(20)9-19-17(21)16-12(3)14-6-5-11(2)7-15(14)22-16/h5-8,10H,4,9H2,1-3H3,(H,19,21)
• InChIKey: ZYLIMEVYZCLWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.06029
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7839153
• LogD (pH = 7.4): 2.2272093
• Log P: 2.2600176
• 摩尔折射率: 85.9243 cm^3
• 极化性: 32.920345 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 2.82
• LOG S: -3.78
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4