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

• ChemBase编号: 522342
• 分子式: C26H24FN3O6
• 平均质量: 493.4836632
• 单一同位素质量: 493.16491372
• SMILES: n1c(oc(c1CNC(=O)c1cc(c(cc1)OC)F)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C26H24FN3O6/c1-15-21(13-28-24(31)17-6-10-22(34-3)20(27)12-17)30-26(35-15)16-4-7-18(8-5-16)29-25(32)23-11-9-19(36-23)14-33-2/h4-12H,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: BZIHFWZHTISDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9526637
• LogD (pH = 7.4): 2.9525573
• Log P: 2.95267
• 摩尔折射率: 141.1328 cm^3
• 极化性: 48.731 Å^3
• 极化表面积: 115.83 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: 7
• 质子供体: 2
• Log P: 2.73
• LOG S: -6.77
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 7