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

• ChemBase编号: 567280
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C17H17N3O4S/c1-23-12-5-9(6-13(24-2)16(12)22)10-7-14(21)18-8-11-15(10)20-3-4-25-17(20)19-11/h3-6,10,22H,7-8H2,1-2H3,(H,18,21)
• InChIKey: QUXJCIABGYJOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4-hydroxy-3,5-dimethoxyphenyl)-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-hydroxy-3,5-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(4-hydroxy-3,5-dimethoxyphenyl)-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: 9.3294115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7636476
• LogD (pH = 7.4): 0.7638538
• Log P: 0.768963
• 摩尔折射率: 103.6777 cm^3
• 极化性: 35.135193 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3