2-(2,4-dichlorophenoxy)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 524472
• 分子式: C15H18Cl2N4O2
• 平均质量: 357.23502
• 单一同位素质量: 356.0806812
• SMILES: n1c(n(nc1C)CCCNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C15H18Cl2N4O2/c1-10-19-11(2)21(20-10)7-3-6-18-15(22)9-23-14-5-4-12(16)8-13(14)17/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,22)
• InChIKey: ZOERDCTVSXYMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.455699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1601374
• LogD (pH = 7.4): 2.1610756
• Log P: 2.161088
• 摩尔折射率: 101.0313 cm^3
• 极化性: 34.324375 Å^3
• 极化表面积: 69.04 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: 2.22
• LOG S: -3.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7