(3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine dihydrochloride

• ChemBase编号: 53608
• 分子式: C15H19Cl3N4O
• 平均质量: 377.69656
• 单一同位素质量: 376.06244429
• SMILES: N1(c2c(Oc3c1cccc3)nnc(c2)Cl)CCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2Oc2c1cc(Cl)nn2)C.Cl.Cl
• InChI: InChI=1S/C15H17ClN4O.2ClH/c1-19(2)8-5-9-20-11-6-3-4-7-13(11)21-15-12(20)10-14(16)17-18-15;;/h3-4,6-7,10H,5,8-9H2,1-2H3;2*1H
• InChIKey: KXFCHXPKCTXPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine dihydrochloride
• IUPAC传统名: (3-{6-chloro-2-oxa-4,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl}propyl)dimethylamine dihydrochloride
• 别名: [3-(3-Chloro-5H-pyridazino[3,4-b][1,4]benzoxazin-5-yl)propyl]dimethylamine dihydrochloride

登记号

• MDL号: MFCD00397617
• PubChem SID: 162058371
• PubChem CID: 44662637

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8236027
• LogD (pH = 7.4): 0.66837174
• Log P: 2.4637303
• 摩尔折射率: 86.3942 cm^3
• 极化性: 31.965483 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 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