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

• ChemBase编号: 657191
• 分子式: C27H23N5O4
• 平均质量: 481.50262
• 单一同位素质量: 481.17500424
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1[nH]nc(c1)c1ccccc1)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H23N5O4/c1-16-21(11-12-35-16)25(33)29-20-10-6-9-19(13-20)27-30-24(17(2)36-27)15-28-26(34)23-14-22(31-32-23)18-7-4-3-5-8-18/h3-14H,15H2,1-2H3,(H,28,34)(H,29,33)(H,31,32)
• InChIKey: HABVHFBJFRVGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.398234
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7086053
• LogD (pH = 7.4): 3.7044504
• Log P: 3.7086825
• 摩尔折射率: 146.6099 cm^3
• 极化性: 51.6201 Å^3
• 极化表面积: 126.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.24
• LOG S: -7.67
• 极化表面积: 126.05 Å^2
• 可自由旋转的化学键: 7