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

• ChemBase编号: 653237
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1c(oc(c1CNC(=O)CC=C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: C=CCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1
• InChI: InChI=1S/C23H24N4O3/c1-3-6-21(28)25-15-20-16(2)30-23(27-20)18-8-4-9-19(13-18)26-22(29)11-10-17-7-5-12-24-14-17/h3-5,7-9,12-14H,1,6,10-11,15H2,2H3,(H,25,28)(H,26,29)
• InChIKey: VJSRXJZNIFDFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2137027
• LogD (pH = 7.4): 2.304296
• Log P: 2.3056188
• 摩尔折射率: 125.7147 cm^3
• 极化性: 43.934467 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.47
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9