2-chloro-1-{2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 234681
• 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)C(C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C17H20ClNO/c1-11(2)14-5-7-15(8-6-14)19-12(3)9-16(13(19)4)17(20)10-18/h5-9,11H,10H2,1-4H3
• InChIKey: UIEAVSMWTIFBQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06336970
• PubChem SID: 164290591
• PubChem CID: 2120060

理论计算性质

• Acid pKa: 15.319805
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6844
• LogD (pH = 7.4): 3.6844
• Log P: 3.6844
• 摩尔折射率: 95.4566 cm^3
• 极化性: 32.840782 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.257

产品相关信息

• 纯度: 95%