N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 399564
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC)c1c(NC(=O)C)cccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C
• InChI: InChI=1S/C26H26N4O3/c1-5-18-10-11-23-20(13-18)21(12-15(2)28-23)25(32)27-14-24-16(3)33-26(30-24)19-8-6-7-9-22(19)29-17(4)31/h6-13H,5,14H2,1-4H3,(H,27,32)(H,29,31)
• InChIKey: INTZUGCKFUYANA-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}-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.866893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4990928
• LogD (pH = 7.4): 3.504386
• Log P: 3.5044553
• 摩尔折射率: 138.1022 cm^3
• 极化性: 49.485947 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -7.17
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5