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

• ChemBase编号: 837147
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H21N5O4/c1-10-8-21(16(24)19-14(10)23)9-13(22)17-7-6-12-18-15(25-20-12)11-4-2-3-5-11/h8,11H,2-7,9H2,1H3,(H,17,22)(H,19,23,24)
• InChIKey: KLQAJHPRGISRTP-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-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.0014105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94066113
• LogD (pH = 7.4): 0.939598
• Log P: 0.94067466
• 摩尔折射率: 88.5073 cm^3
• 极化性: 33.22532 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 6