3-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 478449
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: n1(c(=O)oc(c1C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C14H17NO4/c1-9-10(2)19-14(16)15(9)8-11-6-5-7-12(17-3)13(11)18-4/h5-7H,8H2,1-4H3
• InChIKey: BSVXGLSMGYDQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-(2,3-dimethoxybenzyl)-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0363708
• LogD (pH = 7.4): 2.0363708
• Log P: 2.0363708
• 摩尔折射率: 72.4687 cm^3
• 极化性: 27.36103 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4