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

• ChemBase编号: 467906
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: n1c(oc(c1CNC(=O)c1cscc1)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccsc1)C)COc1ccc(cc1)C
• InChI: InChI=1S/C25H23N3O4S/c1-16-6-8-21(9-7-16)31-14-23(29)27-20-5-3-4-18(12-20)25-28-22(17(2)32-25)13-26-24(30)19-10-11-33-15-19/h3-12,15H,13-14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: YPADNFJBHFJKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.068203
• LogD (pH = 7.4): 4.0682034
• Log P: 4.0682073
• 摩尔折射率: 138.0563 cm^3
• 极化性: 48.204685 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: 4.09
• LOG S: -7.49
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8