3-(2-chlorophenoxy)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}azetidine

• ChemBase编号: 647318
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(C1)Oc1c(Cl)cccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CC(C1)Oc1ccccc1Cl)C
• InChI: InChI=1S/C18H16ClN3O3/c1-10-7-13(16-11(2)21-25-17(16)20-10)18(23)22-8-12(9-22)24-15-6-4-3-5-14(15)19/h3-7,12H,8-9H2,1-2H3
• InChIKey: RJBKRFJBCBKHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenoxy)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}azetidine
• IUPAC传统名: 3-(2-chlorophenoxy)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}azetidine
• 别名: 4-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2035263
• LogD (pH = 7.4): 2.203528
• Log P: 2.203528
• 摩尔折射率: 92.7364 cm^3
• 极化性: 35.640244 Å^3
• 极化表面积: 68.46 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: 1.46
• LOG S: -3.06
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3