N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 768280
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: n1c(oc(c1CNC(=O)C1CN(C(=O)C1)CC=C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1ccc(o1)COC
• InChI: InChI=1S/C26H28N4O6/c1-4-11-30-14-18(12-23(30)31)24(32)27-13-21-16(2)35-26(29-21)17-5-7-19(8-6-17)28-25(33)22-10-9-20(36-22)15-34-3/h4-10,18H,1,11-15H2,2-3H3,(H,27,32)(H,28,33)
• InChIKey: JUIGVZDHISWPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.962945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.090773
• LogD (pH = 7.4): 1.0906664
• Log P: 1.0907793
• 摩尔折射率: 143.5422 cm^3
• 极化性: 50.27247 Å^3
• 极化表面积: 126.91 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: 1.8
• LOG S: -4.61
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 9