5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 341487
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(=O)c2ccccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H32N4O4S/c1-3-26(24(33)30(25(34)28-26)16-13-22-18(2)27-17-35-22)20-11-14-29(15-12-20)23(32)10-9-21(31)19-7-5-4-6-8-19/h4-8,17,20H,3,9-16H2,1-2H3,(H,28,34)
• InChIKey: SLRIOHWGZPVIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(4-oxo-4-phenylbutanoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.187731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.169511
• LogD (pH = 7.4): 2.1697657
• Log P: 2.1698399
• 摩尔折射率: 133.2381 cm^3
• 极化性: 51.191933 Å^3
• 极化表面积: 99.68 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: 2.0
• LOG S: -5.56
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 8