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

• ChemBase编号: 647547
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(=O)n(c(c(o1)C)C)CCOCc1ccccc1
• Canonical SMILES: Cc1oc(=O)n(c1C)CCOCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-11-12(2)18-14(16)15(11)8-9-17-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
• InChIKey: FOSFFDBFCANMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3047378
• LogD (pH = 7.4): 2.3047378
• Log P: 2.3047378
• 摩尔折射率: 70.5858 cm^3
• 极化性: 26.680191 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.59
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5