3-(2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione

• ChemBase编号: 457503
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C17H25N5O4/c1-11(2)8-13-19-16(26-20-13)12-4-3-7-21(9-12)15(24)10-22-14(23)5-6-18-17(22)25/h11-12H,3-10H2,1-2H3,(H,18,25)
• InChIKey: QHWIRPIXYRVQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-(2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,3-diazinane-2,4-dione
• 别名: 3-{2-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.777969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62276745
• LogD (pH = 7.4): 0.62276566
• Log P: 0.62276745
• 摩尔折射率: 93.4423 cm^3
• 极化性: 35.29863 Å^3
• 极化表面积: 108.64 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: -0.94
• LOG S: -2.36
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5