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

• ChemBase编号: 860716
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C2(C(=O)NC(=O)N2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H24N4O4/c30-22(21-15-20(28-33-21)18-9-5-2-6-10-18)29-13-11-19(12-14-29)25(23(31)26-24(32)27-25)16-17-7-3-1-4-8-17/h1-10,15,19H,11-14,16H2,(H2,26,27,31,32)
• InChIKey: XCMGUMLJNZSVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.148524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7369163
• LogD (pH = 7.4): 2.7361605
• Log P: 2.7369258
• 摩尔折射率: 121.4182 cm^3
• 极化性: 47.238613 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.46
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5