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

• ChemBase编号: 864481
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1nc2c(O)cccc2cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(n1)c(O)ccc3)n1c(n2)scc1
• InChI: InChI=1S/C18H14N4O2S/c23-14-3-1-2-10-4-5-12(20-16(10)14)11-8-15(24)19-9-13-17(11)22-6-7-25-18(22)21-13/h1-7,11,23H,8-9H2,(H,19,24)
• InChIKey: CKGDOEKLRCIHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(8-hydroxyquinolin-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-(8-hydroxyquinolin-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-(8-hydroxyquinolin-2-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: 9.321367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4364426
• LogD (pH = 7.4): 1.4444174
• Log P: 1.449797
• 摩尔折射率: 104.1977 cm^3
• 极化性: 36.627163 Å^3
• 极化表面积: 79.52 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.24
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1