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

• ChemBase编号: 480282
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: n1c(oc(c1CNC(=O)CCc1c(OC)cccc1)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1ccoc1
• InChI: InChI=1S/C26H25N3O5/c1-17-22(15-27-24(30)12-9-18-5-3-4-6-23(18)32-2)29-26(34-17)19-7-10-21(11-8-19)28-25(31)20-13-14-33-16-20/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: ZFSMEWUSOYTYKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.518918
• LogD (pH = 7.4): 3.5189073
• Log P: 3.5189233
• 摩尔折射率: 138.2467 cm^3
• 极化性: 48.517048 Å^3
• 极化表面积: 106.6 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: 2
• Log P: 2.81
• LOG S: -5.97
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8