13-(2-chloro-4-fluorophenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 572034
• 分子式: C15H11ClFN3OS
• 平均质量: 335.7837432
• 单一同位素质量: 335.02953889
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(cc(cc1)F)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1Cl)F)n1c(n2)scc1
• InChI: InChI=1S/C15H11ClFN3OS/c16-11-5-8(17)1-2-9(11)10-6-13(21)18-7-12-14(10)20-3-4-22-15(20)19-12/h1-5,10H,6-7H2,(H,18,21)
• InChIKey: LXCUJZDJXVSVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-chloro-4-fluorophenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2-chloro-4-fluorophenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2-chloro-4-fluorophenyl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 12.339715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1293793
• LogD (pH = 7.4): 2.1345463
• Log P: 2.1346173
• 摩尔折射率: 93.7916 cm^3
• 极化性: 31.069138 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1