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

• ChemBase编号: 84612
• 分子式: C11H10ClNO4
• 平均质量: 255.6544
• 单一同位素质量: 255.02983549
• SMILES: O1C(C(=O)Nc2ccc(cc12)Cl)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)Oc2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C11H10ClNO4/c1-11(10(15)16-2)9(14)13-7-4-3-6(12)5-8(7)17-11/h3-5H,1-2H3,(H,13,14)
• InChIKey: LIVPHSCZENWVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-chloro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC传统名: methyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• 别名: methyl 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: MFCD00276967
• PubChem SID: 162071728
• PubChem CID: 2782280

理论计算性质

• Acid pKa: 11.175784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9316357
• LogD (pH = 7.4): 1.9315674
• Log P: 1.9316366
• 摩尔折射率: 61.0924 cm^3
• 极化性: 23.449629 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true