3-(but-2-yn-1-yl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 322952
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(cco2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C26H29N3O4/c1-3-4-15-29-24(31)26(27-25(29)32,14-10-20-8-6-5-7-9-20)21-11-16-28(17-12-21)23(30)22-19(2)13-18-33-22/h5-9,13,18,21H,10-12,14-17H2,1-2H3,(H,27,32)
• InChIKey: NLRXYPSTRLCJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.138635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7257288
• LogD (pH = 7.4): 3.7256513
• Log P: 3.7257297
• 摩尔折射率: 125.3453 cm^3
• 极化性: 47.056942 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.98
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7