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

• ChemBase编号: 274126
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c12C(C(CNc1cccc2)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNc2c(C1O)cccc2
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-9-10-8-16-12-7-5-4-6-11(12)13(10)18/h4-7,10,13,16,18H,8-9H2,1-3H3,(H,17,19)
• InChIKey: OTYUFWIETPQGSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18838736
• PubChem SID: 164330036
• PubChem CID: 54593034

理论计算性质

• Acid pKa: 14.091127
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3077546
• LogD (pH = 7.4): 1.3157132
• Log P: 1.3158157
• 摩尔折射率: 78.1491 cm^3
• 极化性: 29.837725 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.549

产品相关信息

• 纯度: 95%