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

• ChemBase编号: 338190
• 分子式: C21H23N3O5S
• 平均质量: 429.48942
• 单一同位素质量: 429.13584185
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)COC)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc(s1)COC
• InChI: InChI=1S/C21H23N3O5S/c1-13-17(10-22-20(26)18-8-7-16(30-18)11-27-2)24-21(29-13)14-5-4-6-15(9-14)23-19(25)12-28-3/h4-9H,10-12H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: WKGSGCSXSCHHLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.51
• LOG S: -5.57
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 124.6417 cm^3
• 极化性: 43.137135 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.68463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.004412
• LogD (pH = 7.4): 2.0044143
• Log P: 2.0044165