tert-butyl 3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase编号: 285865
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cccc2
• Canonical SMILES: CC1CNc2c(CN1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-11-9-16-13-8-6-5-7-12(13)10-17(11)14(18)19-15(2,3)4/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: RNDNEGJZXHZIHG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21334166
• PubChem SID: 180671396
• PubChem CID: 72553513

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5252814
• LogD (pH = 7.4): 2.532523
• Log P: 2.532616
• 摩尔折射率: 76.9447 cm^3
• 极化性: 29.2091 Å^3
• 极化表面积: 41.57 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

• 熔点: 158 - 160°C
• 疏水性(logP): 3.544

产品相关信息

• 纯度: 95%