10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine hydrochloride

• ChemBase编号: 310303
• 分子式: C11H16ClNO2
• 平均质量: 229.70324
• 单一同位素质量: 229.08695644
• SMILES: c12c(CNCCCO1)cccc2OC.Cl
• Canonical SMILES: COc1cccc2c1OCCCNC2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-13-10-5-2-4-9-8-12-6-3-7-14-11(9)10;/h2,4-5,12H,3,6-8H2,1H3;1H
• InChIKey: XQENAIIRAPISOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine hydrochloride
• IUPAC传统名: 10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine hydrochloride
• 别名: 10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine hydrochloride

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9505597
• LogD (pH = 7.4): -0.5071391
• Log P: 1.1046869
• 摩尔折射率: 55.1288 cm^3
• 极化性: 21.681358 Å^3
• 极化表面积: 30.49 Å^2