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

• ChemBase编号: 351139
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CCCc2ccccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C24H30N4O4/c1-2-7-19-16-20(27-32-19)21(29)28-14-11-18(12-15-28)24(22(30)25-23(31)26-24)13-6-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3,(H2,25,26,30,31)
• InChIKey: GFAPXOAAKAHGRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1501045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2254796
• LogD (pH = 7.4): 3.2247264
• Log P: 3.2254891
• 摩尔折射率: 119.8812 cm^3
• 极化性: 45.381634 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -5.97
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6