N-{3-[5-methyl-4-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 357094
• 分子式: C22H19N5O3S2
• 平均质量: 465.54796
• 单一同位素质量: 465.09293149
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)SC)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H19N5O3S2/c1-13-17(11-24-19(28)18-12-32-22(27-18)31-2)26-21(30-13)14-6-5-7-15(10-14)25-20(29)16-8-3-4-9-23-16/h3-10,12H,11H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: PPRAQPYZXIDPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[5-methyl-4-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-{3-[5-methyl-4-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide
• 别名: N-(3-{5-methyl-4-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.931313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6368945
• LogD (pH = 7.4): 3.636891
• Log P: 3.636903
• 摩尔折射率: 135.1574 cm^3
• 极化性: 47.078163 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.47
• LOG S: -7.16
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6