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

• ChemBase编号: 418476
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: n1c(oc(c1CNC(=O)C1CN(C(=O)C1)C(C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C26H30N4O6/c1-15(2)30-13-18(11-23(30)31)24(32)27-12-21-16(3)35-26(29-21)17-5-7-19(8-6-17)28-25(33)22-10-9-20(36-22)14-34-4/h5-10,15,18H,11-14H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: VVOYSIPISJWGAQ-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-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-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: 10.962987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1329061
• LogD (pH = 7.4): 1.1327995
• Log P: 1.1329124
• 摩尔折射率: 143.5469 cm^3
• 极化性: 50.519054 Å^3
• 极化表面积: 126.91 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: 7
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.88
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 7