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

• ChemBase编号: 648558
• 分子式: C22H19N3OS
• 平均质量: 373.47076
• 单一同位素质量: 373.12488324
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)c1ccccc1C)n1c(n2)scc1
• InChI: InChI=1S/C22H19N3OS/c1-14-5-2-3-8-17(14)15-6-4-7-16(11-15)18-12-20(26)23-13-19-21(18)25-9-10-27-22(25)24-19/h2-11,18H,12-13H2,1H3,(H,23,26)
• InChIKey: VJERHDKSZJZSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3-(2-methylphenyl)phenyl]-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-(2-methylphenyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2'-methylbiphenyl-3-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: 14.102956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5432844
• LogD (pH = 7.4): 3.5484512
• Log P: 3.5485175
• 摩尔折射率: 118.9478 cm^3
• 极化性: 42.119858 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.72
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2