2-[2-(4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethoxy]ethan-1-ol

• ChemBase编号: 832098
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O3/c1-16-22-19-15-28-20-5-3-2-4-17(20)14-18(19)21(23-16)25-8-6-24(7-9-25)10-12-27-13-11-26/h2-5,26H,6-15H2,1H3
• InChIKey: LIWSTRLHTJESRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethoxy]ethanol
• 别名: 2-{2-[4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.61106646
• LogD (pH = 7.4): 2.0364678
• Log P: 2.1976407
• 摩尔折射率: 109.7075 cm^3
• 极化性: 41.42969 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.98
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 6