tert-butyl 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase编号: 285868
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1(C(=O)OC(C)(C)C)Cc2c(NCC1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)NCC(N(C2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H21FN2O2/c1-10-8-17-13-7-12(16)6-5-11(13)9-18(10)14(19)20-15(2,3)4/h5-7,10,17H,8-9H2,1-4H3
• InChIKey: WEASZJJMWCMTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC传统名: tert-butyl 8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• 别名: tert-butyl 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

登记号

• MDL号: MFCD21334169
• PubChem SID: 180671399
• PubChem CID: 73994776

理论计算性质

• Acid pKa: 19.403276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6741238
• LogD (pH = 7.4): 2.6753027
• Log P: 2.6753178
• 摩尔折射率: 77.1611 cm^3
• 极化性: 28.895226 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): 3.989

产品相关信息

• 纯度: 95%