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

• ChemBase编号: 336858
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: n1c(oc(c1CNC(=O)Cc1c(C)cccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H25N3O4/c1-16-7-4-5-8-19(16)14-24(30)27-15-23-18(3)33-26(29-23)20-9-6-10-21(13-20)28-25(31)22-11-12-32-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: XOUCNEFRPGQJMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.945004
• LogD (pH = 7.4): 3.9449923
• Log P: 3.9450085
• 摩尔折射率: 137.3734 cm^3
• 极化性: 47.680008 Å^3
• 极化表面积: 97.37 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: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.56
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 7