3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 517584
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1(c(=O)oc(c1C)C)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C15H16N2O4/c1-10-11(2)21-15(19)17(10)9-14(18)16-7-8-20-13-6-4-3-5-12(13)16/h3-6H,7-9H2,1-2H3
• InChIKey: AQSKMQFDTQSPBQ-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]-4,5-dimethyl-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4,5-dimethyl-1,3-oxazol-2-one
• 别名: 3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4,5-dimethyl-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.01551
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0743952
• LogD (pH = 7.4): 1.0743848
• Log P: 1.0743953
• 摩尔折射率: 76.9017 cm^3
• 极化性: 29.022564 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: 2.67
• LOG S: -3.58
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2