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

• ChemBase编号: 394005
• 分子式: C21H17N5O3S
• 平均质量: 419.45638
• 单一同位素质量: 419.10521043
• SMILES: n1c(oc(c1CNC(=O)c1ncsc1)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cscn1)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H17N5O3S/c1-13-17(10-23-19(27)18-11-30-12-24-18)26-21(29-13)14-5-4-6-15(9-14)25-20(28)16-7-2-3-8-22-16/h2-9,11-12H,10H2,1H3,(H,23,27)(H,25,28)
• InChIKey: KZEGNOSPLAKMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.932471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.324427
• LogD (pH = 7.4): 2.3244238
• Log P: 2.324436
• 摩尔折射率: 122.9252 cm^3
• 极化性: 42.164 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -5.93
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6