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

• ChemBase编号: 710015
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(C2)Oc2c(C)cccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-5-3-4-6-17(13)26-16-11-24(12-16)19(25)15-9-7-14(8-10-15)18-20-22-23(2)21-18/h3-10,16H,11-12H2,1-2H3
• InChIKey: NDXJZRGBAKHUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4226844
• LogD (pH = 7.4): 3.4226844
• Log P: 3.4226844
• 摩尔折射率: 120.8026 cm^3
• 极化性: 37.09005 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: 1.79
• LOG S: -3.28
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4