2-(cyclohex-1-en-1-yl)-N-{[2-(2-acetamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

• ChemBase编号: 780145
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(c(o1)C)CNC(=O)CC1=CCCCC1)c1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCc1nc(oc1C)c1ccccc1NC(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-14-19(13-22-20(26)12-16-8-4-3-5-9-16)24-21(27-14)17-10-6-7-11-18(17)23-15(2)25/h6-8,10-11H,3-5,9,12-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: FRNGCVGHTJXETH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.839429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.299787
• LogD (pH = 7.4): 2.2997887
• Log P: 2.2997904
• 摩尔折射率: 115.904 cm^3
• 极化性: 40.039894 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: 1.47
• LOG S: -5.21
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6