4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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: 624450
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(N3CCN(Cc4nc(on4)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H22N6O2/c1-14-23-19(24-28-14)11-25-6-8-26(9-7-25)20-16-10-15-4-2-3-5-18(15)27-12-17(16)21-13-22-20/h2-5,13H,6-12H2,1H3
• InChIKey: ILGZKAMOOPAQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5481324
• LogD (pH = 7.4): 2.6368158
• Log P: 2.6380646
• 摩尔折射率: 106.9274 cm^3
• 极化性: 39.309513 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.45
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3