ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase编号: 101887
• 分子式: C12H12ClNO4
• 平均质量: 269.68098
• 单一同位素质量: 269.04548555
• SMILES: C1(C(=O)Nc2c(O1)cc(cc2)Cl)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C12H12ClNO4/c1-3-17-11(16)12(2)10(15)14-8-5-4-7(13)6-9(8)18-12/h4-6H,3H2,1-2H3,(H,14,15)
• InChIKey: PCIDRIIRYWWGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC传统名: ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• 别名: ethyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

登记号

• CAS号: 175205-00-2
• MDL号: MFCD11109339
• PubChem SID: 162088004
• PubChem CID: 43811078

理论计算性质

• Acid pKa: 11.17578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2884436
• LogD (pH = 7.4): 2.2883754
• Log P: 2.2884445
• 摩尔折射率: 65.841 cm^3
• 极化性: 25.2704 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%