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

• ChemBase编号: 696089
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1c(noc1CSc1nc2c([nH]1)ccc(c2)C)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N4O2S/c1-9-2-3-11-12(6-9)17-15(16-11)22-8-13-18-14(19-21-13)10-4-5-20-7-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)
• InChIKey: AOVVBEAWEXAQKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.668874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0032525
• LogD (pH = 7.4): 3.0544229
• Log P: 3.0553226
• 摩尔折射率: 85.5653 cm^3
• 极化性: 33.270832 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: 2.4
• LOG S: -3.55
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4