2-(2,4-dichlorophenoxy)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 513793
• 分子式: C15H18Cl2N4O2
• 平均质量: 357.23502
• 单一同位素质量: 356.0806812
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NC(c1nncn1C(C)C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H18Cl2N4O2/c1-9(2)21-8-18-20-15(21)10(3)19-14(22)7-23-13-5-4-11(16)6-12(13)17/h4-6,8-10H,7H2,1-3H3,(H,19,22)
• InChIKey: CJDTVOKCEASAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.971812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2028143
• LogD (pH = 7.4): 2.2028174
• Log P: 2.2029219
• 摩尔折射率: 90.6029 cm^3
• 极化性: 34.404907 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6