2-(5-{11-oxo-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-13-yl}furan-2-yl)benzonitrile

• ChemBase编号: 564983
• 分子式: C20H14N4O2S
• 平均质量: 374.41576
• 单一同位素质量: 374.08374671
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C20H14N4O2S/c21-10-12-3-1-2-4-13(12)16-5-6-17(26-16)14-9-18(25)22-11-15-19(14)24-7-8-27-20(24)23-15/h1-8,14H,9,11H2,(H,22,25)
• InChIKey: FJYXPPKEFFILAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{11-oxo-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-13-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{11-oxo-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-13-yl}furan-2-yl)benzonitrile
• 别名: 2-[5-(7-oxo-6,7,8,9-tetrahydro-5H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-5-yl)-2-furyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.680726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7520493
• LogD (pH = 7.4): 1.7570233
• Log P: 1.7570894
• 摩尔折射率: 111.9518 cm^3
• 极化性: 39.05704 Å^3
• 极化表面积: 83.33 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.81
• 极化表面积: 83.33 Å^2
• 可自由旋转的化学键: 2