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

• ChemBase编号: 415783
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: n1c(oc(c1CNC(=O)Cc1cnccc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1cccnc1
• InChI: InChI=1S/C25H24N4O4S/c1-16-21(14-27-23(30)12-17-4-3-11-26-13-17)29-25(33-16)18-5-7-19(8-6-18)28-24(31)22-10-9-20(34-22)15-32-2/h3-11,13H,12,14-15H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: ZWHIPPMETDNTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[2-(pyridin-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[2-(pyridin-3-yl)acetamido]methyl}-1,3-oxazol-2-yl)phenyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(3-pyridinylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.696566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.714158
• LogD (pH = 7.4): 2.7940376
• Log P: 2.7952054
• 摩尔折射率: 140.7533 cm^3
• 极化性: 49.445404 Å^3
• 极化表面积: 106.35 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: 1.64
• LOG S: -6.2
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8