3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 721881
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: N1(C(=O)NCCC1=O)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1CCNC(=O)N1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C12H16N4O3/c17-10-5-6-13-12(18)16(10)7-9-14-11(19-15-9)8-3-1-2-4-8/h8H,1-7H2,(H,13,18)
• InChIKey: IADPFSVOCMOGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione
• 别名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.840791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9181012
• LogD (pH = 7.4): 0.91809964
• Log P: 0.9181012
• 摩尔折射率: 66.4235 cm^3
• 极化性: 24.880802 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.67
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3