2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 239538
• 分子式: C11H11ClN2O2
• 平均质量: 238.67024
• 单一同位素质量: 238.05090528
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1nocc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1nocc1)C
• InChI: InChI=1S/C11H11ClN2O2/c1-7-5-9(10(15)6-12)8(2)14(7)11-3-4-16-13-11/h3-5H,6H2,1-2H3
• InChIKey: AMUMCOAHTVMOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[2,5-dimethyl-1-(1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
• 别名: 2-chloro-1-(1-isoxazol-3-yl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

登记号

• MDL号: MFCD06655219
• PubChem SID: 164295448
• PubChem CID: 4868373

理论计算性质

• Acid pKa: 15.303928
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6937966
• LogD (pH = 7.4): 1.6938
• Log P: 1.6938
• 摩尔折射率: 73.0213 cm^3
• 极化性: 22.784212 Å^3
• 极化表面积: 48.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 87 - 89°C
• 疏水性(logP): 2.003

产品相关信息

• 纯度: 95%