methyl[(3-methylquinoxalin-2-yl)methyl](1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 613549
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1c(c(nc2c1cccc2)C)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1nocc1
• InChI: InChI=1S/C15H16N4O/c1-11-15(10-19(2)9-12-7-8-20-18-12)17-14-6-4-3-5-13(14)16-11/h3-8H,9-10H2,1-2H3
• InChIKey: ZPKNYMXCLUIGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylquinoxalin-2-yl)methyl](1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-methylquinoxalin-2-yl)methyl](1,2-oxazol-3-ylmethyl)amine
• 别名: (isoxazol-3-ylmethyl)methyl[(3-methylquinoxalin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3417737
• LogD (pH = 7.4): 1.6188353
• Log P: 1.6238075
• 摩尔折射率: 75.5948 cm^3
• 极化性: 30.447317 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.25
• LOG S: -1.22
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4