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

• ChemBase编号: 369200
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H26N4O4/c31-23(22-17-21(29-34-22)19-9-5-2-6-10-19)30-15-12-20(13-16-30)26(24(32)27-25(33)28-26)14-11-18-7-3-1-4-8-18/h1-10,17,20H,11-16H2,(H2,27,28,32,33)
• InChIKey: DCUUHCSLSMHDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.164126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1814852
• LogD (pH = 7.4): 3.180756
• Log P: 3.1814947
• 摩尔折射率: 126.0192 cm^3
• 极化性: 49.07844 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.34
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6