13-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 780747
• 分子式: C16H11F2N3O3S
• 平均质量: 363.3386464
• 单一同位素质量: 363.04891867
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OC(O3)(F)F)n1c(n2)scc1
• InChI: InChI=1S/C16H11F2N3O3S/c17-16(18)23-11-2-1-8(5-12(11)24-16)9-6-13(22)19-7-10-14(9)21-3-4-25-15(21)20-10/h1-5,9H,6-7H2,(H,19,22)
• InChIKey: CAYPFLIKYIGFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-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: 12.361073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.398642
• LogD (pH = 7.4): 2.403778
• Log P: 2.4038486
• 摩尔折射率: 92.6072 cm^3
• 极化性: 31.569813 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.19
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 1