3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 602028
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)Cc1nc(oc1)C
• Canonical SMILES: O=C1NC(C(=O)N1Cc1coc(n1)C)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H28N4O3/c1-16-24-19(15-29-16)14-26-20(27)22(25-21(26)28,18-9-12-23-13-10-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,18,23H,5,8-14H2,1H3,(H,25,28)
• InChIKey: MDDQCYFORJBGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(3-phenylpropyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.298232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2822169
• LogD (pH = 7.4): -0.6121763
• Log P: 1.6957067
• 摩尔折射率: 108.4373 cm^3
• 极化性: 42.186222 Å^3
• 极化表面积: 87.47 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: 2.21
• LOG S: -3.98
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7