3-cyclopropyl-5-[(2-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 368404
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1c(noc1Cn1c(ncc1)CCC)C1CC1
• Canonical SMILES: CCCc1nccn1Cc1onc(n1)C1CC1
• InChI: InChI=1S/C12H16N4O/c1-2-3-10-13-6-7-16(10)8-11-14-12(15-17-11)9-4-5-9/h6-7,9H,2-5,8H2,1H3
• InChIKey: AFIIEVJZPSPQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2-propylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-[(2-propyl-1H-imidazol-1-yl)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): 1.210434
• LogD (pH = 7.4): 2.0968068
• Log P: 2.2699332
• 摩尔折射率: 64.1574 cm^3
• 极化性: 23.798872 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.41
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5