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

• ChemBase编号: 583601
• 分子式: C21H18N4O2S
• 平均质量: 390.45822
• 单一同位素质量: 390.11504684
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)C(c3ccccc3)C)cccc1)c(cs2)C
• Canonical SMILES: O=C(C(c1ccccc1)C)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C21H18N4O2S/c1-13-12-28-21-23-20(27)18(24-25(13)21)16-10-6-7-11-17(16)22-19(26)14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,22,26)
• InChIKey: BLDSMPYYXGDLIB-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)-2-phenylpropanamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-2-phenylpropanamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-2-phenylpropanamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.619093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8996186
• LogD (pH = 7.4): 3.8996162
• Log P: 3.8996189
• 摩尔折射率: 112.4021 cm^3
• 极化性: 41.731438 Å^3
• 极化表面积: 74.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.82
• 极化表面积: 76.36 Å^2