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

• ChemBase编号: 588364
• 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)C)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C19H24N4O2/c1-11(2)8-15(18-20-10-21-23(18)5)22-19(24)17-13(4)14-9-12(3)6-7-16(14)25-17/h6-7,9-11,15H,8H2,1-5H3,(H,22,24)
• InChIKey: HBXQJJQJODLILR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.261072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5153427
• LogD (pH = 7.4): 3.515378
• Log P: 3.515384
• 摩尔折射率: 109.0187 cm^3
• 极化性: 37.558372 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: 3.7
• LOG S: -4.84
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5