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

• ChemBase编号: 641786
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: n1c(oc(c1CNC(=O)C(C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)C(C)C)C
• InChI: InChI=1S/C22H25N3O5/c1-13(2)20(26)23-11-18-14(3)29-22(25-18)15-5-7-16(8-6-15)24-21(27)19-10-9-17(30-19)12-28-4/h5-10,13H,11-12H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: UDNXTFKYFOYEEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3569808
• LogD (pH = 7.4): 2.3568742
• Log P: 2.3569872
• 摩尔折射率: 122.9841 cm^3
• 极化性: 42.642216 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: 1.41
• LOG S: -5.18
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 6