5-methyl-N-(3-{5-methyl-4-[(2-oxo-2-phenylacetamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide

• ChemBase编号: 581838
• 分子式: C25H21N3O4S
• 平均质量: 459.51694
• 单一同位素质量: 459.12527717
• SMILES: n1c(oc(c1CNC(=O)C(=O)c1ccccc1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C25H21N3O4S/c1-15-11-12-21(33-15)23(30)27-19-10-6-9-18(13-19)25-28-20(16(2)32-25)14-26-24(31)22(29)17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: GUYBYYOYYRAMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(3-{5-methyl-4-[(2-oxo-2-phenylacetamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-(3-{5-methyl-4-[(2-oxo-2-phenylacetamido)methyl]-1,3-oxazol-2-yl}phenyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{3-[5-methyl-4-({[oxo(phenyl)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.428912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.530011
• LogD (pH = 7.4): 4.5299788
• Log P: 4.530016
• 摩尔折射率: 137.5054 cm^3
• 极化性: 47.7741 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -7.27
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7