2-chloro-1-[1-(3,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 279802
• 分子式: C16H18ClNO3
• 平均质量: 307.77202
• 单一同位素质量: 307.09752112
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C16H18ClNO3/c1-10-7-13(14(19)9-17)11(2)18(10)12-5-6-15(20-3)16(8-12)21-4/h5-8H,9H2,1-4H3
• InChIKey: UEVULMUZXLZTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[1-(3,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• 别名: 2-chloro-1-[1-(3,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

登记号

• MDL号: MFCD08444921
• PubChem SID: 164335712
• PubChem CID: 16228354

理论计算性质

• Acid pKa: 15.319742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.985
• LogD (pH = 7.4): 1.985
• Log P: 1.985
• 摩尔折射率: 94.1922 cm^3
• 极化性: 32.43214 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.703

产品相关信息

• 纯度: 95%