N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 674250
• 分子式: C16H15FN6O2
• 平均质量: 342.3277032
• 单一同位素质量: 342.12405197
• SMILES: n1(nnnc1C)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cn1nnnc1C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H15FN6O2/c1-11-20-21-22-23(11)10-15(24)19-9-12-5-4-8-18-16(12)25-14-7-3-2-6-13(14)17/h2-8H,9-10H2,1H3,(H,19,24)
• InChIKey: BEPZSMFLSQVYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1146854
• LogD (pH = 7.4): 1.1147397
• Log P: 1.1147405
• 摩尔折射率: 100.0052 cm^3
• 极化性: 32.67903 Å^3
• 极化表面积: 94.82 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: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6