3-(2,6-dimethylphenoxy)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azetidine

• ChemBase编号: 391729
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(C1)Oc1c(cccc1C)C)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H17N5O2/c1-11-4-3-5-12(2)16(11)24-14-9-21(10-14)17(23)13-6-7-22-15(8-13)18-19-20-22/h3-8,14H,9-10H2,1-2H3
• InChIKey: GAOLCPJPDBDVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}azetidine
• 别名: 7-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6600595
• LogD (pH = 7.4): 2.6600595
• Log P: 2.6600595
• 摩尔折射率: 101.3584 cm^3
• 极化性: 32.99674 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.19
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3