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

• ChemBase编号: 381540
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: n1c(oc(c1CNC(=O)c1c(cc(cc1)C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H27N3O5/c1-16-5-11-22(17(2)13-16)25(31)28-14-23-18(3)34-27(30-23)19-6-8-20(9-7-19)29-26(32)24-12-10-21(35-24)15-33-4/h5-13H,14-15H2,1-4H3,(H,28,31)(H,29,32)
• InChIKey: BYYDUUQCJDNWHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9944758
• LogD (pH = 7.4): 3.9943695
• Log P: 3.9944823
• 摩尔折射率: 144.5356 cm^3
• 极化性: 50.004234 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.11
• LOG S: -7.46
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7