2-chloro-1-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 251192
• 分子式: C16H22ClNO
• 平均质量: 279.80498
• 单一同位素质量: 279.13899201
• SMILES: c1(c(n(c(c1)C)CCC1=CCCCC1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CCC1=CCCCC1)C
• InChI: InChI=1S/C16H22ClNO/c1-12-10-15(16(19)11-17)13(2)18(12)9-8-14-6-4-3-5-7-14/h6,10H,3-5,7-9,11H2,1-2H3
• InChIKey: RGBLGYWNPXUCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl}ethanone
• 别名: 2-chloro-1-[1-(2-cyclohex-1-en-1-ylethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

登记号

• MDL号: MFCD06378279
• PubChem SID: 164307102
• PubChem CID: 2526192

理论计算性质

• 极化性: 30.799454 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
• Acid pKa: 15.358823
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8462386
• LogD (pH = 7.4): 3.8462386
• Log P: 3.8462386
• 摩尔折射率: 82.4419 cm^3

分子性质

理化性质

• 疏水性(logP): 4.642

产品相关信息

• 纯度: 95%