5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 823087
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N5O4/c24-14(9-12-10-19-18(26)21-16(12)25)23-8-4-7-13(23)17-20-15(22-27-17)11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2,(H2,19,21,25,26)
• InChIKey: UWOPBKQHSSSQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2094016
• LogD (pH = 7.4): 1.2071428
• Log P: 1.2094305
• 摩尔折射率: 105.4615 cm^3
• 极化性: 36.13706 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 124.95 Å^2
• 可自由旋转的化学键: 4