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

• ChemBase编号: 324833
• 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)(CCc1ccccc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C27H32N4O4/c1-4-5-15-31-25(33)27(28-26(31)34,14-11-21-9-7-6-8-10-21)22-12-16-30(17-13-22)24(32)18-23-19(2)29-35-20(23)3/h6-10,22H,11-18H2,1-3H3,(H,28,34)
• InChIKey: IZHPJEQCWAMWPL-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-(2-phenylethyl)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-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.969451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8276548
• LogD (pH = 7.4): 2.8275876
• Log P: 2.827704
• 摩尔折射率: 133.1478 cm^3
• 极化性: 49.993538 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 2.96
• LOG S: -6.63
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8