methyl 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylate

• ChemBase编号: 282294
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N1c2cc(C(=O)OC)ccc2NCCC1=O
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)CCN2
• InChI: InChI=1S/C11H12N2O3/c1-16-11(15)7-2-3-8-9(6-7)13-10(14)4-5-12-8/h2-3,6,12H,4-5H2,1H3,(H,13,14)
• InChIKey: UHEOWHQPWJQSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylate
• IUPAC传统名: methyl 4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
• 别名: methyl 4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carboxylate

登记号

• MDL号: MFCD17977182
• PubChem SID: 180667825
• PubChem CID: 50989133

理论计算性质

• Acid pKa: 13.407328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62492883
• LogD (pH = 7.4): 0.6255448
• Log P: 0.625553
• 摩尔折射率: 61.2804 cm^3
• 极化性: 21.92231 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.237

产品相关信息

• 纯度: 95%