N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide

• ChemBase编号: 520723
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(nc(c(o1)C)CNC(=O)CC=C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: C=CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-3-9-22(28)25-16-21-17(2)31-24(27-21)19-12-7-8-13-20(19)26-23(29)14-15-30-18-10-5-4-6-11-18/h3-8,10-13H,1,9,14-16H2,2H3,(H,25,28)(H,26,29)
• InChIKey: ALTJUSGTTRUZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 12.633985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9982958
• LogD (pH = 7.4): 2.9982965
• Log P: 2.998299
• 摩尔折射率: 129.2102 cm^3
• 极化性: 45.51558 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.34
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10