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

• ChemBase编号: 356154
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C25H27N5O5/c1-5-17-12-21(30(3)29-17)23(31)26-13-20-15(2)34-25(28-20)16-6-8-18(9-7-16)27-24(32)22-11-10-19(35-22)14-33-4/h6-12H,5,13-14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: HATWDPVVTRGURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1473033
• LogD (pH = 7.4): 2.1472926
• Log P: 2.1474066
• 摩尔折射率: 152.4525 cm^3
• 极化性: 48.69809 Å^3
• 极化表面积: 124.42 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: 1.93
• LOG S: -7.18
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 7