2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 249947
• 分子式: C19H18F2N2O4
• 平均质量: 376.3540264
• 单一同位素质量: 376.12346351
• SMILES: n1(c(nc2c1cccc2)CC(=O)c1cc(c(c(c1)OC)OC)OC)C(F)F
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Cc1nc2c(n1C(F)F)cccc2
• InChI: InChI=1S/C19H18F2N2O4/c1-25-15-8-11(9-16(26-2)18(15)27-3)14(24)10-17-22-12-6-4-5-7-13(12)23(17)19(20)21/h4-9,19H,10H2,1-3H3
• InChIKey: PNQMNYRNBAOSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]-1-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-[1-(difluoromethyl)-1H-benzimidazol-2-yl]-1-(3,4,5-trimethoxyphenyl)ethanone

登记号

• MDL号: MFCD07366335
• PubChem SID: 164305857
• PubChem CID: 4962805

理论计算性质

• Acid pKa: 13.378102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6637504
• LogD (pH = 7.4): 3.7058878
• Log P: 3.7064567
• 摩尔折射率: 93.8656 cm^3
• 极化性: 36.819016 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 112 - 114°C
• 疏水性(logP): 2.587

产品相关信息

• 纯度: 95%