3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 332280
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: N1(C(=O)CN2C(=O)OCC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCOC1=O
• InChI: InChI=1S/C13H14N2O4/c16-12(9-14-5-7-19-13(14)17)15-6-8-18-11-4-2-1-3-10(11)15/h1-4H,5-9H2
• InChIKey: FZEWCRVRUPDHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.172709
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31198508
• LogD (pH = 7.4): 0.311985
• Log P: 0.31198508
• 摩尔折射率: 65.8859 cm^3
• 极化性: 25.611403 Å^3
• 极化表面积: 59.08 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: 1.4
• LOG S: -2.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2