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

• ChemBase编号: 403200
• 分子式: C16H14FN3O2S
• 平均质量: 331.3646632
• 单一同位素质量: 331.07907592
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1n1ccsc1n2)F
• InChI: InChI=1S/C16H14FN3O2S/c1-22-13-3-2-9(17)6-10(13)11-7-14(21)18-8-12-15(11)20-4-5-23-16(20)19-12/h2-6,11H,7-8H2,1H3,(H,18,21)
• InChIKey: DTNWHPSWTRTRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(5-fluoro-2-methoxyphenyl)-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: 12.938395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3676673
• LogD (pH = 7.4): 1.372834
• Log P: 1.3729014
• 摩尔折射率: 95.45 cm^3
• 极化性: 31.677475 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2