1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 590344
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3noc(c3)C)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-10-15(21-27-12)16-4-2-3-9-22(16)18(25)13-5-7-14(8-6-13)23-11-17(24)20-19(23)26/h5-8,10,16H,2-4,9,11H2,1H3,(H,20,24,26)
• InChIKey: DFSIRAXMMGBVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1616625
• LogD (pH = 7.4): 1.1525847
• Log P: 1.1617806
• 摩尔折射率: 97.1616 cm^3
• 极化性: 36.268375 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.95
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3