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

• ChemBase编号: 610787
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-3-14-6-4-5-7-18(14)27-17-12-25(13-17)20(26)16-10-8-15(9-11-16)19-21-23-24(2)22-19/h4-11,17H,3,12-13H2,1-2H3
• InChIKey: MCWPHGCQSWTOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 125.4036 cm^3
• 极化性: 38.92867 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8429236
• LogD (pH = 7.4): 3.8429236
• Log P: 3.8429236