diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride

• ChemBase编号: 54816
• 分子式: C17H24Cl2N4O2
• 平均质量: 387.30406
• 单一同位素质量: 386.12763139
• SMILES: O(CCN(CC)CC)c1nnc2Oc3c(N(c2c1)C)cccc3.Cl.Cl
• Canonical SMILES: CCN(CCOc1nnc2c(c1)N(C)c1c(O2)cccc1)CC.Cl.Cl
• InChI: InChI=1S/C17H22N4O2.2ClH/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3;;/h6-9,12H,4-5,10-11H2,1-3H3;2*1H
• InChIKey: KNXJJBFMNGIONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride
• IUPAC传统名: diethyl[2-({9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-6-yl}oxy)ethyl]amine dihydrochloride
• 别名: N,N-Diethyl-2-[(5-methyl-5H-pyridazino[3,4-b][1,4] benzoxazin-3-yl)oxy]ethanamine dihydrochloride

登记号

• CAS号: 55931-84-5
• MDL号: MFCD00378015
• PubChem SID: 162059579
• PubChem CID: 6410477

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5275512
• LogD (pH = 7.4): 1.0049304
• Log P: 2.729951
• 摩尔折射率: 91.9366 cm^3
• 极化性: 34.37864 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 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