1-(2,3-dimethylquinoxalin-6-yl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 603756
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-12-13(2)22-17-10-15(6-7-16(17)21-12)24-19(27)23-14(3)18-25-20-11-26(18)8-5-9-28-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H2,23,24,27)
• InChIKey: QZJZKWKFFNGLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.211742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.21346195
• LogD (pH = 7.4): 0.2137971
• Log P: 0.21380202
• 摩尔折射率: 107.4799 cm^3
• 极化性: 40.948616 Å^3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.67
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7