5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 385721
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CCc2ccccc2)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)C
• InChI: InChI=1S/C24H30N4O4/c1-16(2)14-19-15-20(27-32-19)21(29)28-12-9-18(10-13-28)24(22(30)25-23(31)26-24)11-8-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3,(H2,25,26,30,31)
• InChIKey: DJDVTRDSHVZEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-isobutyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.139631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0679297
• LogD (pH = 7.4): 3.0671585
• Log P: 3.0679395
• 摩尔折射率: 119.8288 cm^3
• 极化性: 45.454914 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.66
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6