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

• ChemBase编号: 550804
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(N3CC(N(CC3)CC(C)C)CCO)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H30N4O2/c1-16(2)12-25-8-9-26(13-18(25)7-10-27)22-19-11-17-5-3-4-6-21(17)28-14-20(19)23-15-24-22/h3-6,15-16,18,27H,7-14H2,1-2H3
• InChIKey: QTCBXNCNXVNHEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34752357
• LogD (pH = 7.4): 2.1230571
• Log P: 3.0401063
• 摩尔折射率: 112.3194 cm^3
• 极化性: 42.648094 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.27
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5