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

• ChemBase编号: 285871
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(C(CN2)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-11-6-7-14-13(8-11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3
• InChIKey: GXUWHJXXIAFHLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21334170
• PubChem SID: 180671402
• PubChem CID: 73994777

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0261667
• LogD (pH = 7.4): 3.0457814
• Log P: 3.0460372
• 摩尔折射率: 81.9859 cm^3
• 极化性: 30.972446 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): 4.043

产品相关信息

• 纯度: 95%