N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 434823
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C19H24N4O2/c1-4-6-14-7-8-16-15(11-14)13(3)18(25-16)19(24)20-10-9-17-22-21-12-23(17)5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,20,24)
• InChIKey: WIWCJLJVDTYVEC-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-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5787196
• LogD (pH = 7.4): 2.5788794
• Log P: 2.5788815
• 摩尔折射率: 99.4914 cm^3
• 极化性: 37.56754 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.85
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7