N-cyclohexyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 659118
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CN1C(=O)CNC1=O)C1CCCCC1
• InChI: InChI=1S/C19H25N3O4/c23-16(14-7-3-1-4-8-14)12-21(15-9-5-2-6-10-15)18(25)13-22-17(24)11-20-19(22)26/h1,3-4,7-8,15-16,23H,2,5-6,9-13H2,(H,20,26)
• InChIKey: YTHKQRKNIFHFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2,5-dioxoimidazolidin-1-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• 别名: N-cyclohexyl-2-(2,5-dioxo-1-imidazolidinyl)-N-(2-hydroxy-2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.214194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78525704
• LogD (pH = 7.4): 0.78525054
• Log P: 0.78525716
• 摩尔折射率: 95.2323 cm^3
• 极化性: 37.093758 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6