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

• ChemBase编号: 335219
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(nc(c(o1)C)CNC(=O)C1(c2ccccc2)CCCCC1)c1c(NC(=O)C)cccc1
• Canonical SMILES: CC(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-18-23(29-24(32-18)21-13-7-8-14-22(21)28-19(2)30)17-27-25(31)26(15-9-4-10-16-26)20-11-5-3-6-12-20/h3,5-8,11-14H,4,9-10,15-17H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: YSBJAZKYAHSERQ-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}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-({2-[2-(acetylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.818299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2065835
• LogD (pH = 7.4): 4.206585
• Log P: 4.2065864
• 摩尔折射率: 135.0749 cm^3
• 极化性: 48.032013 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.25
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6