N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 364199
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc(sc1)C)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-15(8-19-17(24)16-9-26-12(3)21-16)22-18(25-10)13-6-4-5-7-14(13)20-11(2)23/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: SYCWOUOTDBOTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.858382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4251422
• LogD (pH = 7.4): 1.4251468
• Log P: 1.4251484
• 摩尔折射率: 109.2243 cm^3
• 极化性: 37.099766 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -5.24
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5