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

• ChemBase编号: 390094
• 分子式: C24H24N4O6
• 平均质量: 464.47056
• 单一同位素质量: 464.16958451
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CC)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1noc(c1)CC
• InChI: InChI=1S/C24H24N4O6/c1-4-17-11-19(28-34-17)22(29)25-12-20-14(2)32-24(27-20)15-5-7-16(8-6-15)26-23(30)21-10-9-18(33-21)13-31-3/h5-11H,4,12-13H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: JKKQMBSDDPLFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 10.938564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4401126
• LogD (pH = 7.4): 2.4399998
• Log P: 2.4401188
• 摩尔折射率: 135.1969 cm^3
• 极化性: 46.153687 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.04
• LOG S: -6.48
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 7