N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 838702
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H21N5O4/c21-12(6-5-10-13(22)19-15(23)17-10)16-8-7-11-18-14(24-20-11)9-3-1-2-4-9/h9-10H,1-8H2,(H,16,21)(H2,17,19,22,23)
• InChIKey: NQLQFIJHNCZDEI-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]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.623416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29012707
• LogD (pH = 7.4): 0.28759325
• Log P: 0.29015952
• 摩尔折射率: 83.53 cm^3
• 极化性: 31.655594 Å^3
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.06
• 极化表面积: 126.22 Å^2
• 可自由旋转的化学键: 7