5-ethyl-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 516716
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O5/c1-2-19(16(25)20-17(26)21-19)12-7-9-22(10-8-12)15(24)11-23-13-5-3-4-6-14(13)28-18(23)27/h3-6,12H,2,7-11H2,1H3,(H2,20,21,25,26)
• InChIKey: HWHQVTUZDWYUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.147622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32833737
• LogD (pH = 7.4): 0.32758003
• Log P: 0.32834703
• 摩尔折射率: 97.39 cm^3
• 极化性: 37.696163 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.93
• 极化表面积: 113.65 Å^2
• 可自由旋转的化学键: 4