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

• ChemBase编号: 440866
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: c1(nc(c(o1)C)CNC(=O)c1sc(cc1)COC)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H23N3O4S/c1-16-21(14-26-24(30)22-13-12-18(33-22)15-31-2)28-25(32-16)19-10-6-7-11-20(19)27-23(29)17-8-4-3-5-9-17/h3-13H,14-15H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: RRFPSANKCUUCSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.032709
• LogD (pH = 7.4): 4.0327115
• Log P: 4.0327125
• 摩尔折射率: 138.8588 cm^3
• 极化性: 48.27959 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: 2.31
• LOG S: -6.63
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7