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

• ChemBase编号: 610047
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCC(c2c(F)cccc2)O)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCC(c1ccccc1F)O
• InChI: InChI=1S/C18H18FN5O2/c1-12-21-22-23-24(12)14-8-6-13(7-9-14)10-18(26)20-11-17(25)15-4-2-3-5-16(15)19/h2-9,17,25H,10-11H2,1H3,(H,20,26)
• InChIKey: AFEDLWLIFBBYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4250565
• LogD (pH = 7.4): 1.4250565
• Log P: 1.4250567
• 摩尔折射率: 96.2516 cm^3
• 极化性: 35.891376 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6