7-chloro-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 614026
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1oc2c(c1C)cc(cc2Cl)C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-5-22-16(19-8-20-22)11(4)21-17(23)14-10(3)12-6-9(2)7-13(18)15(12)24-14/h6-8,11H,5H2,1-4H3,(H,21,23)
• InChIKey: JLDXOELJJBYICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.039741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2220871
• LogD (pH = 7.4): 3.2221258
• Log P: 3.2221262
• 摩尔折射率: 104.8985 cm^3
• 极化性: 35.792492 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: 3.42
• LOG S: -4.65
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4