N-[2-(4-{[(3-fluoro-4-methoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 447196
• 分子式: C26H24FN3O5
• 平均质量: 477.4842632
• 单一同位素质量: 477.1699991
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3cc(c(cc3)OC)F)cccc2)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C26H24FN3O5/c1-14-11-19(15(2)34-14)25(32)29-21-8-6-5-7-18(21)26-30-22(16(3)35-26)13-28-24(31)17-9-10-23(33-4)20(27)12-17/h5-12H,13H2,1-4H3,(H,28,31)(H,29,32)
• InChIKey: LOZUBMAATDQMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[(3-fluoro-4-methoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(4-{[(3-fluoro-4-methoxyphenyl)formamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[2-(4-{[(3-fluoro-4-methoxybenzoyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 11.855937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6360104
• LogD (pH = 7.4): 3.6359992
• Log P: 3.6360137
• 摩尔折射率: 140.1101 cm^3
• 极化性: 47.862976 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -7.11
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6