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

• ChemBase编号: 496422
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C17H20N4O2/c1-5-21-9-18-20-16(21)12(4)19-17(22)15-11(3)13-7-6-10(2)8-14(13)23-15/h6-9,12H,5H2,1-4H3,(H,19,22)
• InChIKey: DOZFSSBEXLEFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.008542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0213835
• LogD (pH = 7.4): 2.0214942
• Log P: 2.0214956
• 摩尔折射率: 90.0839 cm^3
• 极化性: 33.88452 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.89
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4