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

• ChemBase编号: 696483
• 分子式: C17H13N5O2S
• 平均质量: 351.38242
• 单一同位素质量: 351.07899568
• SMILES: c12C(c3nc(no3)c3ccccc3)CC(=O)NCc1nc1n2ccs1
• Canonical SMILES: O=C1NCc2c(C(C1)c1onc(n1)c1ccccc1)n1c(n2)scc1
• InChI: InChI=1S/C17H13N5O2S/c23-13-8-11(14-12(9-18-13)19-17-22(14)6-7-25-17)16-20-15(21-24-16)10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,18,23)
• InChIKey: MIYIXSZWSIAGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3-phenyl-1,2,4-oxadiazol-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-(3-phenyl-1,2,4-oxadiazol-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-(3-phenyl-1,2,4-oxadiazol-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: 13.3832655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9845297
• LogD (pH = 7.4): 1.9892541
• Log P: 1.9893152
• 摩尔折射率: 114.1719 cm^3
• 极化性: 34.839905 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.31
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2