N-(2,3-dimethylquinoxalin-6-yl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 321318
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H21N5O3/c1-10-11(2)20-14-9-12(3-4-13(14)19-10)21-17(25)22-7-6-18-16(24)15(22)5-8-23/h3-4,9,15,23H,5-8H2,1-2H3,(H,18,24)(H,21,25)
• InChIKey: VJENAUJBKZTYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.954475
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7818863
• LogD (pH = 7.4): -0.7816625
• Log P: -0.7816585
• 摩尔折射率: 91.704 cm^3
• 极化性: 35.919495 Å^3
• 极化表面积: 107.45 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: 3
• Log P: -0.64
• LOG S: -2.47
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3