2-methoxy-3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase编号: 555762
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C17H19N5O2/c1-21-17(22-7-9-24-10-8-22)19-15(20-21)13-11-12-5-3-4-6-14(12)18-16(13)23-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: DNQNCNNZAOGBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC传统名: 2-methoxy-3-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 2-methoxy-3-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2105556
• LogD (pH = 7.4): 3.2106326
• Log P: 3.2106335
• 摩尔折射率: 113.221 cm^3
• 极化性: 35.89363 Å^3
• 极化表面积: 65.3 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: 0
• Log P: 1.41
• LOG S: -2.78
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3