N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 575954
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H19N5O4/c21-12(7-10-8-17-15(23)19-13(10)22)16-6-5-11-18-14(24-20-11)9-3-1-2-4-9/h8-9H,1-7H2,(H,16,21)(H2,17,19,22,23)
• InChIKey: MDCVZNPEIXBCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.673673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.32714579
• LogD (pH = 7.4): 0.32488805
• Log P: 0.32717466
• 摩尔折射率: 83.7924 cm^3
• 极化性: 31.404097 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.9
• 极化表面积: 133.74 Å^2
• 可自由旋转的化学键: 6