methyl[(3-methyl-1,2-oxazol-5-yl)methyl](quinoxalin-2-ylmethyl)amine

• ChemBase编号: 773843
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(onc(c1)C)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-11-7-13(20-18-11)10-19(2)9-12-8-16-14-5-3-4-6-15(14)17-12/h3-8H,9-10H2,1-2H3
• InChIKey: ZYAUTHRIVLDVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl](quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl](quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7772142
• LogD (pH = 7.4): 1.4417934
• Log P: 1.4623368
• 摩尔折射率: 75.9945 cm^3
• 极化性: 30.445755 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