3-(but-2-yn-1-yl)-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 450981
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(onc2C)C)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C28H34N4O4/c1-4-5-16-32-26(34)28(29-27(32)35,15-9-12-22-10-7-6-8-11-22)23-13-17-31(18-14-23)25(33)19-24-20(2)30-36-21(24)3/h6-8,10-11,23H,9,12-19H2,1-3H3,(H,29,35)
• InChIKey: XBLAASGBWMEWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.042069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2722237
• LogD (pH = 7.4): 3.2721741
• Log P: 3.2722726
• 摩尔折射率: 137.7488 cm^3
• 极化性: 51.75602 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.22
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 9