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

• ChemBase编号: 504056
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(noc1Cn1c(c(nc1)C)C)C1COCC1
• Canonical SMILES: Cc1ncn(c1C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H16N4O2/c1-8-9(2)16(7-13-8)5-11-14-12(15-18-11)10-3-4-17-6-10/h7,10H,3-6H2,1-2H3
• InChIKey: YGSFSDVERQHAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4,5-dimethylimidazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 极化性: 24.457829 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45547262
• LogD (pH = 7.4): 0.47915515
• Log P: 0.63486594
• 摩尔折射率: 66.8265 cm^3

Provided by Chembridge

• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.48