{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylmethyl}(propan-2-yl)amine hydrochloride

• ChemBase编号: 55672
• 分子式: C16H18ClNO
• 平均质量: 275.77322
• 单一同位素质量: 275.10769188
• SMILES: o1c2c(c3c1cccc3)cccc2CNC(C)C.Cl
• Canonical SMILES: CC(NCc1cccc2c1oc1c2cccc1)C.Cl
• InChI: InChI=1S/C16H17NO.ClH/c1-11(2)17-10-12-6-5-8-14-13-7-3-4-9-15(13)18-16(12)14;/h3-9,11,17H,10H2,1-2H3;1H
• InChIKey: HJYQFGNFBJKFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylmethyl}(propan-2-yl)amine hydrochloride
• IUPAC传统名: isopropyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylmethyl})amine hydrochloride
• 别名: N-(Dibenzo[b,d]furan-4-ylmethyl)propan-2-amine hydrochloride

登记号

• MDL号: MFCD09759082
• PubChem SID: 162060435
• PubChem CID: 44890745

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.27774274
• LogD (pH = 7.4): 1.1436911
• Log P: 3.4829788
• 摩尔折射率: 73.6422 cm^3
• 极化性: 31.30986 Å^3
• 极化表面积: 25.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false