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

• ChemBase编号: 545948
• 分子式: C26H23F2N3O5
• 平均质量: 495.4747264
• 单一同位素质量: 495.16057729
• SMILES: n1c(oc(c1CNC(=O)Cc1c(c(F)ccc1)F)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H23F2N3O5/c1-15-21(13-29-23(32)12-17-4-3-5-20(27)24(17)28)31-26(35-15)16-6-8-18(9-7-16)30-25(33)22-11-10-19(36-22)14-34-2/h3-11H,12-14H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: DRTASSLNUSCNOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9367485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2332022
• LogD (pH = 7.4): 3.2330892
• Log P: 3.2332087
• 摩尔折射率: 138.9374 cm^3
• 极化性: 47.95669 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: 2.56
• LOG S: -6.82
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8