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

• ChemBase编号: 233473
• 分子式: C17H20ClNO2
• 平均质量: 305.7992
• 单一同位素质量: 305.11825657
• SMILES: c1(c(n(c(c1)C)CCc1ccc(cc1)OC)C)C(=O)CCl
• Canonical SMILES: COc1ccc(cc1)CCn1c(C)cc(c1C)C(=O)CCl
• InChI: InChI=1S/C17H20ClNO2/c1-12-10-16(17(20)11-18)13(2)19(12)9-8-14-4-6-15(21-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: LIURFFVNYKATQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03989647
• PubChem SID: 164289383
• PubChem CID: 2437660

理论计算性质

• Acid pKa: 15.358815
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.626383
• LogD (pH = 7.4): 3.626383
• Log P: 3.626383
• 摩尔折射率: 86.9997 cm^3
• 极化性: 32.75758 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.963

产品相关信息

• 纯度: 95%