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

• ChemBase编号: 428635
• 分子式: C26H24FN3O5
• 平均质量: 477.4842632
• 单一同位素质量: 477.1699991
• SMILES: n1c(oc(c1CNC(=O)Cc1ccc(F)cc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H24FN3O5/c1-16-22(14-28-24(31)13-17-3-7-19(27)8-4-17)30-26(34-16)18-5-9-20(10-6-18)29-25(32)23-12-11-21(35-23)15-33-2/h3-12H,13-15H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: JZJGNOZKXGMDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.960815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0905004
• LogD (pH = 7.4): 3.0903933
• Log P: 3.0905068
• 摩尔折射率: 138.721 cm^3
• 极化性: 48.227432 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: 2.48
• LOG S: -6.61
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8