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

• ChemBase编号: 484430
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)C(O)(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(O)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O5/c1-16-20(15-25-23(29)24(2,3)30)27-22(32-16)18-11-7-8-12-19(18)26-21(28)13-14-31-17-9-5-4-6-10-17/h4-12,30H,13-15H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: VOPSZBULCMCAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363828
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3414612
• LogD (pH = 7.4): 2.34146
• Log P: 2.3414645
• 摩尔折射率: 130.8476 cm^3
• 极化性: 46.388714 Å^3
• 极化表面积: 113.69 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: 6
• 质子供体: 3
• Log P: 1.28
• LOG S: -4.92
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 9