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

• ChemBase编号: 747188
• 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)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N4O2/c1-4-21-10-19-20-15(21)7-8-18-17(22)16-12(3)13-6-5-11(2)9-14(13)23-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: PUBGERKUCSVKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(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: 15.084806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6895822
• LogD (pH = 7.4): 1.6897421
• Log P: 1.6897441
• 摩尔折射率: 90.2894 cm^3
• 极化性: 33.885708 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5