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

• ChemBase编号: 285870
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(N1Cc2c(NCC1)ccc(c2)C)OC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CCN2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-11-5-6-13-12(9-11)10-17(8-7-16-13)14(18)19-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3
• InChIKey: KWCCHKFPRQBBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07369871
• PubChem SID: 180671401
• PubChem CID: 25417648

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6107883
• LogD (pH = 7.4): 2.6292222
• Log P: 2.6294622
• 摩尔折射率: 77.5671 cm^3
• 极化性: 29.131172 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

• 疏水性(logP): 3.524

产品相关信息

• 纯度: 95%