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

• ChemBase编号: 826752
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: n1c(oc(c1CNC(=O)C(Oc1ccccc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C(Oc1ccccc1)C)C
• InChI: InChI=1S/C27H27N3O6/c1-17-23(15-28-25(31)18(2)34-21-7-5-4-6-8-21)30-27(35-17)19-9-11-20(12-10-19)29-26(32)24-14-13-22(36-24)16-33-3/h4-14,18H,15-16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: JTFSRELNOHMBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1991265
• LogD (pH = 7.4): 3.1990187
• Log P: 3.199133
• 摩尔折射率: 144.2387 cm^3
• 极化性: 51.06391 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: 2.64
• LOG S: -5.88
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 9