6-methyl-4-[4-(2,2,2-trifluoroethyl)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: 332498
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)CC(F)(F)F)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C19H21F3N4O/c1-13-23-16-11-27-17-5-3-2-4-14(17)10-15(16)18(24-13)26-8-6-25(7-9-26)12-19(20,21)22/h2-5H,6-12H2,1H3
• InChIKey: PNFDQHBRQDGHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8993149
• LogD (pH = 7.4): 3.955102
• Log P: 3.9558618
• 摩尔折射率: 97.8218 cm^3
• 极化性: 35.664448 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.88
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3