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

• ChemBase编号: 492278
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: n1c(oc(c1CNC(=O)c1c(SC)cccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccccc1SC
• InChI: InChI=1S/C26H25N3O5S/c1-16-21(14-27-24(30)20-6-4-5-7-23(20)35-3)29-26(33-16)17-8-10-18(11-9-17)28-25(31)22-13-12-19(34-22)15-32-2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: YPLRZMNYBLITNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5958502
• LogD (pH = 7.4): 3.5957437
• Log P: 3.5958567
• 摩尔折射率: 147.2121 cm^3
• 极化性: 51.36841 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: 2.38
• LOG S: -7.12
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7