1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 847401
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2oc(nn2)C)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N5O2/c1-10-17-18-15(22-10)19-8-6-11(7-9-19)20-13-5-3-2-4-12(13)16-14(20)21/h2-5,11H,6-9H2,1H3,(H,16,21)
• InChIKey: JPLWUDHJHRACOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.897089
• LogD (pH = 7.4): 0.8970882
• Log P: 0.89708954
• 摩尔折射率: 83.8999 cm^3
• 极化性: 29.90016 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.89
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 2