2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(methoxymethyl)-1,3,4-oxadiazole

• ChemBase编号: 333793
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H19N3O4/c1-10-5-4-6-11(2)14(10)22-12-7-19(8-12)16(20)15-18-17-13(23-15)9-21-3/h4-6,12H,7-9H2,1-3H3
• InChIKey: UZOUWDUGYRPILS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1383005
• LogD (pH = 7.4): 1.1383005
• Log P: 1.1383005
• 摩尔折射率: 84.5625 cm^3
• 极化性: 31.336788 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.35
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5