3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 788873
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(onc1c1cc2nc[nH]c2cc1)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1ccc2c(c1)nc[nH]2)N(C)C
• InChI: InChI=1S/C17H20N6O2/c1-22(2)17(24)23-7-3-4-12(9-23)16-20-15(21-25-16)11-5-6-13-14(8-11)19-10-18-13/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: ZSFOZVLXKREVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4826993
• LogD (pH = 7.4): 1.7327297
• Log P: 1.7374841
• 摩尔折射率: 103.75 cm^3
• 极化性: 36.38488 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.507517

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.35
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2