4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-ethyl-5-methyl-1,2-oxazole

• ChemBase编号: 414489
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C18H22N2O3/c1-5-15-16(13(4)23-19-15)18(21)20-9-14(10-20)22-17-11(2)7-6-8-12(17)3/h6-8,14H,5,9-10H2,1-4H3
• InChIKey: OMBVAHFHOAXOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2263787
• LogD (pH = 7.4): 3.2263854
• Log P: 3.2263856
• 摩尔折射率: 89.0757 cm^3
• 极化性: 33.130756 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4