1-{2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 517967
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C20H20N4O2/c1-2-15-7-3-6-10-19(15)26-16-11-23(12-16)20(25)17-8-4-5-9-18(17)24-14-21-13-22-24/h3-10,13-14,16H,2,11-12H2,1H3
• InChIKey: KFKSITQBWPYAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 1-(2-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}phenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1607225
• LogD (pH = 7.4): 3.1608176
• Log P: 3.1608188
• 摩尔折射率: 100.3612 cm^3
• 极化性: 38.030724 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5