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

• ChemBase编号: 778596
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C15H15N3O2S/c1-2-9-3-4-12(20-9)10-7-13(19)16-8-11-14(10)18-5-6-21-15(18)17-11/h3-6,10H,2,7-8H2,1H3,(H,16,19)
• InChIKey: CKXYTKMXMHTXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-ethylfuran-2-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-(5-ethylfuran-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(5-ethyl-2-furyl)-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: 13.408226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0508051
• LogD (pH = 7.4): 1.0557861
• Log P: 1.0558504
• 摩尔折射率: 90.8902 cm^3
• 极化性: 29.92896 Å^3
• 极化表面积: 59.54 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.59
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2