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

• ChemBase编号: 330929
• 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)CCOC)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: COCCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O5/c1-17-21(16-25-22(28)12-14-30-2)27-24(32-17)19-10-6-7-11-20(19)26-23(29)13-15-31-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: DNLHMINMGXJJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-methoxy-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• 别名: 3-methoxy-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: 12.636331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2200704
• LogD (pH = 7.4): 2.220071
• Log P: 2.2200735
• 摩尔折射率: 131.091 cm^3
• 极化性: 46.460285 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -4.9
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 10