methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 524788
• 分子式: C16H16N2O5
• 平均质量: 316.30864
• 单一同位素质量: 316.10592162
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(oc1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H16N2O5/c1-10-17-11(9-22-10)8-18-12-5-3-4-6-13(12)23-14(16(18)20)7-15(19)21-2/h3-6,9,14H,7-8H2,1-2H3
• InChIKey: GPIURARQEVSDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56242085
• LogD (pH = 7.4): 0.56242746
• Log P: 0.5624275
• 摩尔折射率: 78.4799 cm^3
• 极化性: 30.717396 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5