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

• ChemBase编号: 467364
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c12C(c3nc4c(s3)CCCC4)CC(=O)NCc1nc1n2ccs1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nc3c(s1)CCCC3)n1c(n2)scc1
• InChI: InChI=1S/C16H16N4OS2/c21-13-7-9(15-18-10-3-1-2-4-12(10)23-15)14-11(8-17-13)19-16-20(14)5-6-22-16/h5-6,9H,1-4,7-8H2,(H,17,21)
• InChIKey: PFPAKVGXCLRSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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: 13.533358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.699263
• LogD (pH = 7.4): 1.7047342
• Log P: 1.7048047
• 摩尔折射率: 100.3496 cm^3
• 极化性: 33.732746 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 1