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

• ChemBase编号: 415229
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: n1c(oc(c1CNC(=O)C(=O)C(CC)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C(=O)C(CC)C
• InChI: InChI=1S/C24H27N3O6/c1-5-14(2)21(28)23(30)25-12-19-15(3)32-24(27-19)16-6-8-17(9-7-16)26-22(29)20-11-10-18(33-20)13-31-4/h6-11,14H,5,12-13H2,1-4H3,(H,25,30)(H,26,29)
• InChIKey: OVIVCHROIXDUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.090769
• LogD (pH = 7.4): 3.0906518
• Log P: 3.0907755
• 摩尔折射率: 132.9311 cm^3
• 极化性: 46.41806 Å^3
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.23
• LOG S: -6.18
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 8