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

• ChemBase编号: 367172
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2oc(cc2)CC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C27H33N3O3/c1-3-5-17-30-25(31)27(28-26(30)32,16-13-21-9-7-6-8-10-21)22-14-18-29(19-15-22)20-24-12-11-23(4-2)33-24/h6-12,22H,4,13-20H2,1-2H3,(H,28,32)
• InChIKey: MUEBVYSISSCRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.228517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8686286
• LogD (pH = 7.4): 3.6407776
• Log P: 4.5777965
• 摩尔折射率: 129.6487 cm^3
• 极化性: 49.40227 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -6.56
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8