5-benzyl-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 488772
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2c(onc2C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H26N4O4/c1-14-18(15(2)30-25-14)12-19(27)26-10-8-17(9-11-26)22(20(28)23-21(29)24-22)13-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3,(H2,23,24,28,29)
• InChIKey: GYPDFUBYUOTEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.124337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0948883
• LogD (pH = 7.4): 1.0941362
• Log P: 1.094946
• 摩尔折射率: 110.5691 cm^3
• 极化性: 41.90845 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: 1.57
• LOG S: -4.11
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5