6-methyl-4-[4-(pyridin-3-yl)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: 666382
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1CCN(CC1)c1cccnc1)cccc3
• InChI: InChI=1S/C22H23N5O/c1-16-24-20-15-28-21-7-3-2-5-17(21)13-19(20)22(25-16)27-11-9-26(10-12-27)18-6-4-8-23-14-18/h2-8,14H,9-13,15H2,1H3
• InChIKey: SNRMJWVQYZZCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(pyridin-3-yl)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: 6-methyl-4-[4-(pyridin-3-yl)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: 2-methyl-4-(4-pyridin-3-ylpiperazin-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): 3.4225316
• LogD (pH = 7.4): 3.7646108
• Log P: 3.7711487
• 摩尔折射率: 110.7133 cm^3
• 极化性: 41.052883 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -5.15
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 2