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

• ChemBase编号: 315507
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H20N4O2/c1-10-5-6-14-11(2)16(23-15(14)9-10)17(22)18-7-8-21-13(4)19-12(3)20-21/h5-6,9H,7-8H2,1-4H3,(H,18,22)
• InChIKey: UILAAZOEZSJFET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3507235
• LogD (pH = 7.4): 2.351642
• Log P: 2.3516536
• 摩尔折射率: 100.0657 cm^3
• 极化性: 33.799713 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: 2.37
• LOG S: -3.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4