N-[3-(4-{[(4-methoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 411349
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)OC)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H23N3O4S/c1-15-7-12-22(33-15)24(30)27-19-6-4-5-18(13-19)25-28-21(16(2)32-25)14-26-23(29)17-8-10-20(31-3)11-9-17/h4-13H,14H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: MIRFHIKKTOFIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.512681
• LogD (pH = 7.4): 4.512673
• Log P: 4.512686
• 摩尔折射率: 139.0271 cm^3
• 极化性: 48.18405 Å^3
• 极化表面积: 93.46 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: 4.17
• LOG S: -7.31
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6