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

• ChemBase编号: 279896
• 分子式: C17H20ClNO
• 平均质量: 289.7998
• 单一同位素质量: 289.12334195
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)CCC)C)C(=O)CCl
• Canonical SMILES: CCCc1ccc(cc1)n1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C17H20ClNO/c1-4-5-14-6-8-15(9-7-14)19-12(2)10-16(13(19)3)17(20)11-18/h6-10H,4-5,11H2,1-3H3
• InChIKey: GVABLRGMXQLVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08445043
• PubChem SID: 164335806
• PubChem CID: 16228465

理论计算性质

• Acid pKa: 15.319805
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7502
• LogD (pH = 7.4): 3.7502
• Log P: 3.7502
• 摩尔折射率: 95.509 cm^3
• 极化性: 32.84137 Å^3
• 极化表面积: 22.0 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): 5.587

产品相关信息

• 纯度: 95%