5-cyclobutyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 504933
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1C)c1ccc(CNc2oc(nn2)C2CCC2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H17N5O2/c1-10-18-14(21-23-10)12-7-5-11(6-8-12)9-17-16-20-19-15(22-16)13-3-2-4-13/h5-8,13H,2-4,9H2,1H3,(H,17,20)
• InChIKey: KZQSLZFRDHICCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.69965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5891397
• LogD (pH = 7.4): 2.5889409
• Log P: 2.5891511
• 摩尔折射率: 98.1721 cm^3
• 极化性: 31.745169 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 2.36
• LOG S: -3.58
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5