6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695326
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(C2N(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CCC2)c(onc1C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C14H16N4O4/c1-7-12(8(2)22-17-7)10-4-3-5-18(10)13(20)9-6-11(19)16-14(21)15-9/h6,10H,3-5H2,1-2H3,(H2,15,16,19,21)
• InChIKey: DWLMSJAXSCQEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.812658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7019901
• LogD (pH = 7.4): -0.7180262
• Log P: -0.70174044
• 摩尔折射率: 77.8972 cm^3
• 极化性: 28.50084 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.08
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 2