2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 249946
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(nc2c(n1C)cccc2)CC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H20N2O4/c1-21-14-8-6-5-7-13(14)20-18(21)11-15(22)12-9-16(23-2)19(25-4)17(10-12)24-3/h5-10H,11H2,1-4H3
• InChIKey: BJTHPPJDULAITE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07366334
• PubChem SID: 164305856
• PubChem CID: 4962804

理论计算性质

• Acid pKa: 13.646422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6476202
• LogD (pH = 7.4): 2.7777297
• Log P: 2.7796986
• 摩尔折射率: 93.8567 cm^3
• 极化性: 37.285515 Å^3
• 极化表面积: 62.58 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

• 熔点: 16 - 18°C
• 疏水性(logP): 2.291

产品相关信息

• 纯度: 95%