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

• ChemBase编号: 330545
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: n1c(oc(c1CNC(=O)CCOC)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COCCC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O5/c1-17-22(16-26-23(29)14-15-31-2)28-25(33-17)19-7-9-20(10-8-19)27-24(30)13-6-18-4-11-21(32-3)12-5-18/h4-5,7-12H,6,13-16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: LDGNUOBHPJYXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5873895
• LogD (pH = 7.4): 2.587394
• Log P: 2.5873945
• 摩尔折射率: 136.2156 cm^3
• 极化性: 48.291943 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: 2.32
• LOG S: -5.54
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9