6-[4-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 675547
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1CC(c2ccc(cc2)OC(F)(F)F)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)25-11-6-4-10(5-7-11)12-9-14(24)22-16-15(12)21-13-3-1-2-8-23(13)16/h4-7,12H,1-3,8-9H2,(H,22,24)
• InChIKey: XCQWOOIIRDAOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-[4-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.515812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0512774
• LogD (pH = 7.4): 3.477713
• Log P: 3.48757
• 摩尔折射率: 80.5437 cm^3
• 极化性: 31.091526 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3