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

• ChemBase编号: 466476
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1oc(c2c(Cl)cccc2)cc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O2/c1-3-22-11-19-20-16(22)10-21(2)17(23)15-9-8-14(24-15)12-6-4-5-7-13(12)18/h4-9,11H,3,10H2,1-2H3
• InChIKey: FFVWTBXDQUQARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8018395
• LogD (pH = 7.4): 1.8019564
• Log P: 1.801958
• 摩尔折射率: 93.8951 cm^3
• 极化性: 35.688477 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5