N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-phenylpropanamide

• ChemBase编号: 340739
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: n1c(oc(c1CNC(=O)C(c1ccccc1)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C(c1ccccc1)C
• InChI: InChI=1S/C30H31N3O4/c1-20(23-7-5-4-6-8-23)29(35)31-19-27-21(2)37-30(33-27)24-12-14-25(15-13-24)32-28(34)18-11-22-9-16-26(36-3)17-10-22/h4-10,12-17,20H,11,18-19H2,1-3H3,(H,31,35)(H,32,34)
• InChIKey: SHQWZAYDJLAPRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9018245
• LogD (pH = 7.4): 4.901829
• Log P: 4.9018292
• 摩尔折射率: 154.3592 cm^3
• 极化性: 55.344963 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: 4.22
• LOG S: -7.66
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9