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

• ChemBase编号: 548632
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: n1c(oc(c1CNC(=O)CSc1ccccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C26H25N3O5S/c1-17-22(14-27-24(30)16-35-21-6-4-3-5-7-21)29-26(33-17)18-8-10-19(11-9-18)28-25(31)23-13-12-20(34-23)15-32-2/h3-13H,14-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: RFIRNSRNYBYHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.962284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1049168
• LogD (pH = 7.4): 3.10481
• Log P: 3.104923
• 摩尔折射率: 146.1881 cm^3
• 极化性: 51.581 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.37
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 9