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

• ChemBase编号: 555592
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1COCc1nc2c([nH]1)cc(cc2)C)C1COCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCc1onc(n1)C1CCOC1
• InChI: InChI=1S/C16H18N4O3/c1-10-2-3-12-13(6-10)18-14(17-12)8-22-9-15-19-16(20-23-15)11-4-5-21-7-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,18)
• InChIKey: NZUKJIVTJVSGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-3H-1,3-benzodiazole
• 别名: 6-methyl-2-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9212301
• LogD (pH = 7.4): 2.0308924
• Log P: 2.0325403
• 摩尔折射率: 84.0796 cm^3
• 极化性: 32.74383 Å^3
• 极化表面积: 86.06 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: 1.72
• LOG S: -2.95
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 5