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

• ChemBase编号: 745925
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)C)n1c(n2)scc1
• InChI: InChI=1S/C17H17N3OS/c1-10-3-4-12(7-11(10)2)13-8-15(21)18-9-14-16(13)20-5-6-22-17(20)19-14/h3-7,13H,8-9H2,1-2H3,(H,18,21)
• InChIKey: ZRGKHPBPZJEALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(3,4-dimethylphenyl)-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: 13.994186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.40947
• LogD (pH = 7.4): 2.414647
• Log P: 2.4147136
• 摩尔折射率: 98.8528 cm^3
• 极化性: 32.93509 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.29
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1