5-{2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 396329
• 分子式: C17H14FN5O2
• 平均质量: 339.3237632
• 单一同位素质量: 339.11315293
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C17H14FN5O2/c18-14-7-3-4-8-15(14)25-11-9-23(10-11)17(24)13-6-2-1-5-12(13)16-19-21-22-20-16/h1-8,11H,9-10H2,(H,19,20,21,22)
• InChIKey: LUROLOFPEGUOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-(2-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}phenyl)-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.1331873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0373136
• LogD (pH = 7.4): 0.6243185
• Log P: 2.226792
• 摩尔折射率: 100.7618 cm^3
• 极化性: 33.28483 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.18
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4