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

• ChemBase编号: 464101
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: n1c(oc(c1CNC(=O)COc1ccccc1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)COc1ccccc1
• InChI: InChI=1S/C25H23N3O4S/c1-16-11-12-22(33-16)24(30)27-19-8-6-7-18(13-19)25-28-21(17(2)32-25)14-26-23(29)15-31-20-9-4-3-5-10-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: WNYYGIXIRMZMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.845487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3330817
• LogD (pH = 7.4): 4.3330717
• Log P: 4.3330865
• 摩尔折射率: 137.8555 cm^3
• 极化性: 48.40034 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 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: -6.48
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8