3-(2,3-dimethylquinoxalin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 448788
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3nc(c(nc3cc2)C)C)CCCO1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H21N5O3/c1-11-12(2)20-15-10-13(4-5-14(15)19-11)21-16(23)18-6-8-22-7-3-9-25-17(22)24/h4-5,10H,3,6-9H2,1-2H3,(H2,18,21,23)
• InChIKey: YNHDYTMNUYFFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylquinoxalin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-(2,3-dimethylquinoxalin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.272202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44269544
• LogD (pH = 7.4): 0.44292095
• Log P: 0.4429244
• 摩尔折射率: 91.8801 cm^3
• 极化性: 35.990635 Å^3
• 极化表面积: 96.45 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: 2.16
• LOG S: -3.55
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4