N-methyl-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 792454
• 分子式: C16H14N4O3S2
• 平均质量: 374.43736
• 单一同位素质量: 374.05073233
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)c2sccc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H14N4O3S2/c1-17-14(21)13-9-7-20(5-4-11(9)23-19-13)16(22)10-8-25-15(18-10)12-3-2-6-24-12/h2-3,6,8H,4-5,7H2,1H3,(H,17,21)
• InChIKey: VEYDGBPRPDZTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N-methyl-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3981729
• LogD (pH = 7.4): 1.3981647
• Log P: 1.398173
• 摩尔折射率: 104.7129 cm^3
• 极化性: 35.114662 Å^3
• 极化表面积: 88.33 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: -0.55
• LOG S: -2.77
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3