5-ethyl-5-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 453992
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2c3nccnc3ccc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H21N5O3/c1-2-19(17(26)22-18(27)23-19)12-6-10-24(11-7-12)16(25)13-4-3-5-14-15(13)21-9-8-20-14/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H2,22,23,26,27)
• InChIKey: OSFQHFKONKPCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(quinoxalin-5-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.163573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6113193
• LogD (pH = 7.4): 0.6105929
• Log P: 0.6113323
• 摩尔折射率: 96.6319 cm^3
• 极化性: 38.287884 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.32
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3