tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

• ChemBase编号: 274128
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c12c(NCC(C2O)CNC(=O)OC(C)(C)C)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NCC(C2O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19-9-10-8-18-12-6-11(22-4)7-13(23-5)14(12)15(10)20/h6-7,10,15,18,20H,8-9H2,1-5H3,(H,19,21)
• InChIKey: BPCHRBJPWRQOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• 别名: tert-butyl N-[(4-hydroxy-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

登记号

• MDL号: MFCD18838738
• PubChem SID: 164330038
• PubChem CID: 54593036

理论计算性质

• Acid pKa: 13.859643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.99935985
• LogD (pH = 7.4): 1.000459
• Log P: 1.0004731
• 摩尔折射率: 91.0755 cm^3
• 极化性: 34.912487 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.109

产品相关信息

• 纯度: 95%