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

• ChemBase编号: 440026
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cn2c(=O)nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C18H17N5O3/c24-15(12-22-10-5-9-19-18(22)25)23-11-4-8-14(23)17-20-16(21-26-17)13-6-2-1-3-7-13/h1-3,5-7,9-10,14H,4,8,11-12H2
• InChIKey: GIYCQFVKGOMMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}pyrimidin-2-one
• 别名: 1-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.119541
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8113577
• LogD (pH = 7.4): 1.8113579
• Log P: 1.8113579
• 摩尔折射率: 104.9288 cm^3
• 极化性: 35.612324 Å^3
• 极化表面积: 91.9 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: 0
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4