1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 608496
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(no1)C1CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)ccn1CCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H18N4O3/c19-11-6-8-18(14(20)15-11)9-7-12-16-13(17-21-12)10-4-2-1-3-5-10/h6,8,10H,1-5,7,9H2,(H,15,19,20)
• InChIKey: SYMMUWGWMHDMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.044348
• LogD (pH = 7.4): 2.042505
• Log P: 2.0443714
• 摩尔折射率: 75.9477 cm^3
• 极化性: 28.275593 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.67
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 4