4-[4-(4-methoxybutyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 588884
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(N3CCN(CC3)CCCCOC)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COCCCCN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O2/c1-26-13-5-4-8-24-9-11-25(12-10-24)21-18-14-17-6-2-3-7-20(17)27-15-19(18)22-16-23-21/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: BNSJCIDTFLQIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxybutyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(4-methoxybutyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(4-methoxybutyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62978256
• LogD (pH = 7.4): 2.360056
• Log P: 2.8965254
• 摩尔折射率: 108.3008 cm^3
• 极化性: 40.87914 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6