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

• ChemBase编号: 786633
• 分子式: C23H22N4O5S2
• 平均质量: 498.57458
• 单一同位素质量: 498.10316182
• SMILES: n1c(oc(c1CNC(=O)c1nc(sc1)SC)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1csc(n1)SC
• InChI: InChI=1S/C23H22N4O5S2/c1-13-17(10-24-20(28)18-12-34-23(27-18)33-3)26-22(31-13)14-4-6-15(7-5-14)25-21(29)19-9-8-16(32-19)11-30-2/h4-9,12H,10-11H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: PVZSEFHOLNCGBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3247433
• LogD (pH = 7.4): 3.324637
• Log P: 3.3247497
• 摩尔折射率: 141.5218 cm^3
• 极化性: 49.263805 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -7.2
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7