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

• ChemBase编号: 313540
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: n1c(oc(c1CNC(=O)c1oc(cc1)OC)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C27H27N3O6/c1-17-22(16-28-26(32)23-13-15-25(34-3)36-23)30-27(35-17)19-7-9-20(10-8-19)29-24(31)14-6-18-4-11-21(33-2)12-5-18/h4-5,7-13,15H,6,14,16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: WHMVQEIYMWAJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3705392
• LogD (pH = 7.4): 3.3705437
• Log P: 3.3705442
• 摩尔折射率: 143.8407 cm^3
• 极化性: 50.865086 Å^3
• 极化表面积: 115.83 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: 7
• 质子供体: 2
• Log P: 3.4
• LOG S: -7.42
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 8