N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 676775
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(c(ccc2F)OC)F)cccc1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1ccccc1c1[nH]nnn1)F
• InChI: InChI=1S/C16H13F2N5O2/c1-25-13-7-6-12(17)11(14(13)18)8-19-16(24)10-5-3-2-4-9(10)15-20-22-23-21-15/h2-7H,8H2,1H3,(H,19,24)(H,20,21,22,23)
• InChIKey: YJMLESKXNIZSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.134109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9913992
• LogD (pH = 7.4): 0.57787365
• Log P: 2.180328
• 摩尔折射率: 98.9039 cm^3
• 极化性: 31.91996 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5