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

• ChemBase编号: 361882
• 分子式: C25H21F2N3O5
• 平均质量: 481.4481464
• 单一同位素质量: 481.14492723
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(cc1)F)F)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C25H21F2N3O5/c1-14-21(12-28-23(31)19-9-5-16(26)11-20(19)27)30-25(34-14)15-3-6-17(7-4-15)29-24(32)22-10-8-18(35-22)13-33-2/h3-11H,12-13H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: QTKJIZUOUFPMIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.95798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.253037
• LogD (pH = 7.4): 3.2529292
• Log P: 3.2530434
• 摩尔折射率: 134.886 cm^3
• 极化性: 45.928978 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -7.17
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7