2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one

• ChemBase编号: 231680
• 分子式: C18H13ClFNO2
• 平均质量: 329.7527232
• 单一同位素质量: 329.06188456
• SMILES: n12c(c(c(c1cccc2)C(=O)CCl)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)c1c2ccccn2c(c1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H13ClFNO2/c1-11-16(15(22)10-19)14-4-2-3-9-21(14)17(11)18(23)12-5-7-13(20)8-6-12/h2-9H,10H2,1H3
• InChIKey: YYAXBTAUFRRRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
• IUPAC传统名: 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone
• 别名: 2-Chloro-1-[3-(4-fluoro-benzoyl)-2-methyl-indolizin-1-yl]-ethanone

登记号

• MDL号: MFCD03987981
• PubChem SID: 164287590
• PubChem CID: 2432596

理论计算性质

• Acid pKa: 14.782376
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7402287
• LogD (pH = 7.4): 3.7402287
• Log P: 3.7402287
• 摩尔折射率: 89.0073 cm^3
• 极化性: 33.49473 Å^3
• 极化表面积: 38.55 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): 3.976

产品相关信息

• 纯度: 95%