3-cyclopentyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 482878
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1c(noc1Cc1c(onc1C)C)C1CCCC1
• Canonical SMILES: Cc1onc(c1Cc1onc(n1)C1CCCC1)C
• InChI: InChI=1S/C13H17N3O2/c1-8-11(9(2)17-15-8)7-12-14-13(16-18-12)10-5-3-4-6-10/h10H,3-7H2,1-2H3
• InChIKey: PVYFNJXHMMTGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopentyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-cyclopentyl-5-[(3,5-dimethyl-4-isoxazolyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.695838
• LogD (pH = 7.4): 2.6958919
• Log P: 2.6958926
• 摩尔折射率: 68.2455 cm^3
• 极化性: 24.756088 Å^3
• 极化表面积: 64.95 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: 1.58
• LOG S: -2.35
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3