4,5-dimethyl-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 615283
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CCc1nc2c([nH]1)ccc(c2C)C)C1COCC1
• Canonical SMILES: Cc1c(C)ccc2c1nc([nH]2)CCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H20N4O2/c1-10-3-4-13-16(11(10)2)19-14(18-13)5-6-15-20-17(21-23-15)12-7-8-22-9-12/h3-4,12H,5-9H2,1-2H3,(H,18,19)
• InChIKey: RBDYYECUNMURPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 4,5-dimethyl-2-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.208434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9276037
• LogD (pH = 7.4): 2.936719
• Log P: 3.0329738
• 摩尔折射率: 87.4761 cm^3
• 极化性: 33.646404 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.22
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4