3-[4-methyl-2-(2,3,4-trimethoxyphenyl)phenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 481275
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: N1(c2c(c3c(c(c(cc3)OC)OC)OC)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1cc(C)ccc1N1CCOC1=O
• InChI: InChI=1S/C19H21NO5/c1-12-5-7-15(20-9-10-25-19(20)21)14(11-12)13-6-8-16(22-2)18(24-4)17(13)23-3/h5-8,11H,9-10H2,1-4H3
• InChIKey: QRZXPDVQRRHFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-2-(2,3,4-trimethoxyphenyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[4-methyl-2-(2,3,4-trimethoxyphenyl)phenyl]-1,3-oxazolidin-2-one
• 别名: 3-(2',3',4'-trimethoxy-5-methylbiphenyl-2-yl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2104213
• LogD (pH = 7.4): 3.2104213
• Log P: 3.2104213
• 摩尔折射率: 93.2585 cm^3
• 极化性: 37.275185 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5