N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 735274
• 分子式: C25H25N5O5
• 平均质量: 475.4965
• 单一同位素质量: 475.18556893
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc(oc1C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H25N5O5/c1-15-22(28-25(35-15)17-5-4-6-18(11-17)27-23(31)14-33-2)13-26-24(32)21-12-20(29-30-21)16-7-9-19(34-3)10-8-16/h4-12H,13-14H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)
• InChIKey: FHGLBECINNVLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.453612
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1828349
• LogD (pH = 7.4): 2.1791804
• Log P: 2.1829085
• 摩尔折射率: 141.1929 cm^3
• 极化性: 50.3128 Å^3
• 极化表面积: 131.37 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: 3
• Log P: 3.03
• LOG S: -6.39
• 极化表面积: 131.37 Å^2
• 可自由旋转的化学键: 7