N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 678504
• 分子式: C21H14N4O3S
• 平均质量: 402.42586
• 单一同位素质量: 402.07866133
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)c3oc4c(c3)cccc4)cccc1)c(cs2)C
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C21H14N4O3S/c1-12-11-29-21-23-20(27)18(24-25(12)21)14-7-3-4-8-15(14)22-19(26)17-10-13-6-2-5-9-16(13)28-17/h2-11H,1H3,(H,22,26)
• InChIKey: GDXPIKFLRVICEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1-benzofuran-2-carboxamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.15676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4555907
• LogD (pH = 7.4): 3.4555194
• Log P: 3.4555917
• 摩尔折射率: 112.4948 cm^3
• 极化性: 42.414047 Å^3
• 极化表面积: 87.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.08
• 极化表面积: 89.5 Å^2
• 可自由旋转的化学键: 3