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

• ChemBase编号: 658114
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)[C@H]3OCCC3)cccc1)c(cs2)C
• Canonical SMILES: O=C([C@@H]1CCCO1)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C17H16N4O3S/c1-10-9-25-17-19-16(23)14(20-21(10)17)11-5-2-3-6-12(11)18-15(22)13-7-4-8-24-13/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,18,22)/t13-/m0/s1
• InChIKey: AWHDHISMFZHNEB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.865892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9659247
• LogD (pH = 7.4): 1.9659108
• Log P: 1.9659249
• 摩尔折射率: 96.8454 cm^3
• 极化性: 35.830143 Å^3
• 极化表面积: 83.36 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: 0.48
• LOG S: -2.21
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3