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

• ChemBase编号: 631756
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)CC)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C27H32N4O4/c1-3-5-16-31-25(33)27(28-26(31)34,15-9-12-20-10-7-6-8-11-20)21-13-17-30(18-14-21)24(32)23-19-22(4-2)35-29-23/h6-8,10-11,19,21H,4,9,12-18H2,1-2H3,(H,28,34)
• InChIKey: GVAWWLDQMBVHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0691085
• LogD (pH = 7.4): 4.0690026
• Log P: 4.06911
• 摩尔折射率: 133.2579 cm^3
• 极化性: 49.79772 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: 2.45
• LOG S: -6.71
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8