3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 861017
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: n1(c(=O)oc(c1C)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1oc(=O)n(c1C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H15NO4/c1-9-10(2)18-14(16)15(9)7-11-8-17-12-5-3-4-6-13(12)19-11/h3-6,11H,7-8H2,1-2H3
• InChIKey: IENSUXSISBDVPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 2.0018606
• LogD (pH = 7.4): 2.0018606
• Log P: 2.0018606
• 摩尔折射率: 69.6463 cm^3
• 极化性: 26.64624 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.21
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2