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

• ChemBase编号: 573537
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: n1c(oc(c1CNC(=O)c1c(cc([nH]1)C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C25H26N4O5/c1-14-11-15(2)27-22(14)24(31)26-12-20-16(3)33-25(29-20)17-5-7-18(8-6-17)28-23(30)21-10-9-19(34-21)13-32-4/h5-11,27H,12-13H2,1-4H3,(H,26,31)(H,28,30)
• InChIKey: BJOVAHNOXKURFJ-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]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9635515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.680501
• LogD (pH = 7.4): 2.6803946
• Log P: 2.6805074
• 摩尔折射率: 139.2804 cm^3
• 极化性: 47.73832 Å^3
• 极化表面积: 122.39 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: 3
• Log P: 2.31
• LOG S: -7.19
• 极化表面积: 122.39 Å^2
• 可自由旋转的化学键: 7