3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine

• ChemBase编号: 121159
• 分子式: C10H10N2OS
• 平均质量: 206.2642
• 单一同位素质量: 206.05138395
• SMILES: c1(c(onc1C)/C=C/c1cscc1)N
• Canonical SMILES: Cc1noc(c1N)/C=C/c1cscc1
• InChI: InChI=1S/C10H10N2OS/c1-7-10(11)9(13-12-7)3-2-8-4-5-14-6-8/h2-6H,11H2,1H3/b3-2+
• InChIKey: WOBHKKKPNIPIBE-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine
• IUPAC传统名: 3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine
• 别名: (E)-3-methyl-5-(2-(thiophen-3-yl)vinyl)isoxazol-4-amine

登记号

• PubChem SID: 162215512
• PubChem CID: 60175470

理论计算性质

• Acid pKa: 19.931076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.680505
• LogD (pH = 7.4): 1.6805193
• Log P: 1.6805196
• 摩尔折射率: 59.23 cm^3
• 极化性: 21.054567 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true