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

• ChemBase编号: 863107
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O3/c1-4-6-14-18-19-16(23-14)17(21)20-9-13(10-20)22-15-11(2)7-5-8-12(15)3/h5,7-8,13H,4,6,9-10H2,1-3H3
• InChIKey: KOYZRUBYQJPCQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4575267
• LogD (pH = 7.4): 2.4575267
• Log P: 2.4575267
• 摩尔折射率: 87.337 cm^3
• 极化性: 32.36649 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5