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

• ChemBase编号: 537635
• 分子式: C15H11N5OS2
• 平均质量: 341.41074
• 单一同位素质量: 341.040502
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c2nsnc2ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc3c1nsn3)n1c(n2)scc1
• InChI: InChI=1S/C15H11N5OS2/c21-12-6-9(8-2-1-3-10-13(8)19-23-18-10)14-11(7-16-12)17-15-20(14)4-5-22-15/h1-5,9H,6-7H2,(H,16,21)
• InChIKey: NKYKCNXLCXGTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,1,3-benzothiadiazol-4-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-(2,1,3-benzothiadiazol-4-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2,1,3-benzothiadiazol-4-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: 13.144297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5262672
• LogD (pH = 7.4): 1.5314327
• Log P: 1.5314999
• 摩尔折射率: 99.2528 cm^3
• 极化性: 33.90647 Å^3
• 极化表面积: 72.18 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: 1.02
• LOG S: -3.67
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 1