2-(2,4-difluorophenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 695248
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: n1(c(nnn1)CNC(=O)COc1c(cc(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1F)F)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H13F2N5O2/c17-11-6-7-14(13(18)8-11)25-10-16(24)19-9-15-20-21-22-23(15)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,24)
• InChIKey: RSXPFEONMQWFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-difluorophenoxy)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• 别名: 2-(2,4-difluorophenoxy)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.092829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8307581
• LogD (pH = 7.4): 1.8306811
• Log P: 1.830759
• 摩尔折射率: 86.632 cm^3
• 极化性: 32.116024 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.02
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6