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

• ChemBase编号: 417409
• 分子式: C25H21F2N3O4S
• 平均质量: 497.5137464
• 单一同位素质量: 497.12208361
• SMILES: n1c(oc(c1CNC(=O)c1c(c(F)ccc1)F)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C25H21F2N3O4S/c1-14-20(12-28-23(31)18-4-3-5-19(26)22(18)27)30-25(34-14)15-6-8-16(9-7-15)29-24(32)21-11-10-17(35-21)13-33-2/h3-11H,12-13H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: SKBLVVPEFVJDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.634486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.318111
• LogD (pH = 7.4): 4.3180923
• Log P: 4.318116
• 摩尔折射率: 139.2916 cm^3
• 极化性: 47.715595 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -7.74
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7