6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 367479
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)11-24-5-7-25(8-6-24)17-22-14-10-27-15-4-2-1-3-12(15)9-13(14)16(26)23-17/h1-4H,5-11H2,(H,22,23,26)
• InChIKey: JCLAQTRLRGSHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.223916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0318449
• LogD (pH = 7.4): 1.9926312
• Log P: 2.0463302
• 摩尔折射率: 94.3358 cm^3
• 极化性: 34.593487 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3