6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 376196
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O4/c23-13-9-11(18-17(25)19-13)16(24)22-8-4-7-12(22)15-20-14(21-26-15)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H2,18,19,23,25)
• InChIKey: LHAONLCNNRUSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.812259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.258588
• LogD (pH = 7.4): 1.2424511
• Log P: 1.258798
• 摩尔折射率: 102.1433 cm^3
• 极化性: 34.308193 Å^3
• 极化表面积: 117.43 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.32
• 极化表面积: 124.95 Å^2
• 可自由旋转的化学键: 3