(butan-2-yl)[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]amine

• ChemBase编号: 311813
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: c12c(ccc(c1)OCC(CNC(CC)C)O)CCC2
• Canonical SMILES: CCC(NCC(COc1ccc2c(c1)CCC2)O)C
• InChI: InChI=1S/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3
• InChIKey: HAOWVIDVMXHSEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]amine
• IUPAC传统名: [3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl](sec-butyl)amine
• 别名: 1-(sec-butylamino)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol

登记号

• CAS号: 792182-08-2
• MDL号: MFCD05863713

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08271684
• LogD (pH = 7.4): 0.76421094
• Log P: 3.124427
• 摩尔折射率: 77.7807 cm^3
• 极化性: 30.686186 Å^3
• 极化表面积: 41.49 Å^2