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

• ChemBase编号: 319835
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NC(=O)C)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C)CCC1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-14-19(13-22-20(26)12-11-16-7-3-4-8-16)24-21(27-14)17-9-5-6-10-18(17)23-15(2)25/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: DRZWGCNDBBVSKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8689995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7053666
• LogD (pH = 7.4): 2.7053683
• Log P: 2.7053697
• 摩尔折射率: 115.054 cm^3
• 极化性: 40.28234 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.12
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7