3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 95645
• 分子式: C13H10BrClFNO
• 平均质量: 330.5800032
• 单一同位素质量: 328.96183185
• SMILES: n1(c(=O)c(ccc1)CBr)Cc1c(cccc1Cl)F
• Canonical SMILES: BrCc1cccn(c1=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H10BrClFNO/c14-7-9-3-2-6-17(13(9)18)8-10-11(15)4-1-5-12(10)16/h1-6H,7-8H2
• InChIKey: YOHCRGZOCBIKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-one
• 别名: 3-(bromomethyl)-1-(2-chloro-6-fluorobenzyl)-1,2-dihydro-2-pyridinone

登记号

• MDL号: MFCD01313735
• PubChem SID: 162082294
• PubChem CID: 2780170

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.366624
• LogD (pH = 7.4): 3.366624
• Log P: 3.366624
• 摩尔折射率: 74.7421 cm^3
• 极化性: 27.60112 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true