tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase编号: 285872
• 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)cccc2C
• Canonical SMILES: CC1CNc2c(CN1C(=O)OC(C)(C)C)c(C)ccc2
• InChI: InChI=1S/C16H24N2O2/c1-11-7-6-8-14-13(11)10-18(12(2)9-17-14)15(19)20-16(3,4)5/h6-8,12,17H,9-10H2,1-5H3
• InChIKey: IWNBBUBIFSJTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC传统名: tert-butyl 3,6-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• 别名: tert-butyl 3,6-dimethyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

登记号

• MDL号: MFCD21334171
• PubChem SID: 180671403
• PubChem CID: 73994778

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.036397
• LogD (pH = 7.4): 3.0459146
• Log P: 3.0460372
• 摩尔折射率: 81.9859 cm^3
• 极化性: 30.973526 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%