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

• ChemBase编号: 818457
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O4/c23-14-11(9-18-17(25)20-14)16(24)22-8-4-7-12(22)15-19-13(21-26-15)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H2,18,20,23,25)
• InChIKey: DJDIVPAYRPUSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[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: 8.973576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.246508
• LogD (pH = 7.4): 1.2353112
• Log P: 1.2466527
• 摩尔折射率: 100.9123 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