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

• ChemBase编号: 726187
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c1(=O)n(c(c(o1)C)C)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCn1c(=O)oc(c1C)C
• InChI: InChI=1S/C14H17NO4/c1-10-11(2)19-14(16)15(10)8-9-18-13-6-4-12(17-3)5-7-13/h4-7H,8-9H2,1-3H3
• InChIKey: QCQABVOMUXHSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenoxy)ethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[2-(4-methoxyphenoxy)ethyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[2-(4-methoxyphenoxy)ethyl]-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): 2.1136186
• LogD (pH = 7.4): 2.1136186
• Log P: 2.1136186
• 摩尔折射率: 71.9451 cm^3
• 极化性: 27.363066 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5