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

• ChemBase编号: 683199
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(onc1C)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H18N2O5/c1-10-12(11(2)24-18-10)9-19-13-6-4-5-7-14(13)23-15(17(19)21)8-16(20)22-3/h4-7,15H,8-9H2,1-3H3
• InChIKey: COTJYUFATXLPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(3,5-dimethylisoxazol-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): 1.1114341
• LogD (pH = 7.4): 1.1114758
• Log P: 1.1114764
• 摩尔折射率: 85.0352 cm^3
• 极化性: 32.47156 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: 2.01
• LOG S: -3.33
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5