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

• ChemBase编号: 371421
• 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)CC(C)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)CC(C)C
• InChI: InChI=1S/C24H27N3O6/c1-14(2)11-20(28)22(29)25-12-19-15(3)32-24(27-19)16-5-7-17(8-6-16)26-23(30)21-10-9-18(33-21)13-31-4/h5-10,14H,11-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: CPZKCFFRMAIWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.921336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.834802
• LogD (pH = 7.4): 2.8346848
• Log P: 2.8348083
• 摩尔折射率: 132.9052 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: 2.32
• LOG S: -6.22
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 8