5-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 748879
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C14H19N5O4/c1-8-15-11(18-23-8)6-9-2-4-19(5-3-9)12(20)7-10-13(21)17-14(22)16-10/h9-10H,2-7H2,1H3,(H2,16,17,21,22)
• InChIKey: NPTMQWIBGZVTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.626118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7697113
• LogD (pH = 7.4): -0.77222914
• Log P: -0.7696787
• 摩尔折射率: 79.2435 cm^3
• 极化性: 29.765799 Å^3
• 极化表面积: 117.43 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: 2
• Log P: -1.49
• LOG S: -1.58
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4