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

• ChemBase编号: 344447
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1cnn(c1)CCC(NC(=O)COc1c(cc(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ncnc1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O2/c20-15-6-7-18(16(21)10-15)27-11-19(26)24-17(14-4-2-1-3-5-14)8-9-25-13-22-12-23-25/h1-7,10,12-13,17H,8-9,11H2,(H,24,26)
• InChIKey: TZUPOYXHXHMPTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.894189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3827114
• LogD (pH = 7.4): 2.382941
• Log P: 2.3829565
• 摩尔折射率: 107.0722 cm^3
• 极化性: 35.94301 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8