3-[2-(2,6-dimethoxyphenoxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 769981
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1(=O)n(c(c(o1)C)C)CCOc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1c(=O)oc(c1C)C)OC
• InChI: InChI=1S/C15H19NO5/c1-10-11(2)21-15(17)16(10)8-9-20-14-12(18-3)6-5-7-13(14)19-4/h5-7H,8-9H2,1-4H3
• InChIKey: WNGRIQIRUXDDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[2-(2,6-dimethoxyphenoxy)ethyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9559473
• LogD (pH = 7.4): 1.9559473
• Log P: 1.9559473
• 摩尔折射率: 78.4083 cm^3
• 极化性: 29.906841 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.33
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6