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

• ChemBase编号: 755073
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3nc(c(nc3cc2)C)C)CCN1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H20N6O2/c1-10-11(2)20-14-9-12(3-4-13(14)19-10)21-15(23)17-5-7-22-8-6-18-16(22)24/h3-4,9H,5-8H2,1-2H3,(H,18,24)(H2,17,21,23)
• InChIKey: QMZYIILRYXQIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34642494
• LogD (pH = 7.4): -0.34619957
• Log P: -0.34619594
• 摩尔折射率: 88.9645 cm^3
• 极化性: 34.588104 Å^3
• 极化表面积: 99.25 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4