1-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 667138
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(C2)Oc2c(cccc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N5O2/c1-13-6-4-7-14(2)19(13)27-18-11-24(12-18)20(26)16-8-5-9-17(10-16)25-15(3)21-22-23-25/h4-10,18H,11-12H2,1-3H3
• InChIKey: AVBVBQWKRJGZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-(3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}phenyl)-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9908614
• LogD (pH = 7.4): 2.990862
• Log P: 2.990862
• 摩尔折射率: 104.6412 cm^3
• 极化性: 38.853313 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4