2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 548348
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nnc(o1)COC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-25-11-16-21-22-17(26-16)18(24)23-8-4-5-12(10-23)9-15-19-13-6-2-3-7-14(13)20-15/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,20)
• InChIKey: GBONMLZRZNFJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({1-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-[(1-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}piperidin-3-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28963184
• LogD (pH = 7.4): 0.5207128
• Log P: 0.52474636
• 摩尔折射率: 95.8722 cm^3
• 极化性: 36.90648 Å^3
• 极化表面积: 97.14 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: 0.83
• LOG S: -2.49
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5