methyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 825504
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1c(oc(c1CN(Cc1nccnc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1cnccn1
• InChI: InChI=1S/C15H16N4OS/c1-11-13(18-15(20-11)14-4-3-7-21-14)10-19(2)9-12-8-16-5-6-17-12/h3-8H,9-10H2,1-2H3
• InChIKey: WAMZXJGGMUKKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0207334
• LogD (pH = 7.4): 1.3049374
• Log P: 1.3100857
• 摩尔折射率: 91.7057 cm^3
• 极化性: 31.872456 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.71
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5