1-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 644447
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H22N6O2/c1-3-10-24-12-16(22-23-24)21-18(25)19-9-11-26-15-6-4-5-14-8-7-13(2)20-17(14)15/h4-8,12H,3,9-11H2,1-2H3,(H2,19,21,25)
• InChIKey: KGSWLDGBXXNKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.920911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5510297
• LogD (pH = 7.4): 2.5547595
• Log P: 2.5549333
• 摩尔折射率: 110.4059 cm^3
• 极化性: 38.218197 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7