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

• ChemBase编号: 499052
• 分子式: C28H25N5O4
• 平均质量: 495.5292
• 单一同位素质量: 495.19065431
• SMILES: n1c(oc(c1CNC(=O)c1cn(nc1)Cc1ccccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1cnn(c1)Cc1ccccc1)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C28H25N5O4/c1-18-24(11-12-36-18)27(35)31-23-10-6-9-21(13-23)28-32-25(19(2)37-28)15-29-26(34)22-14-30-33(17-22)16-20-7-4-3-5-8-20/h3-14,17H,15-16H2,1-2H3,(H,29,34)(H,31,35)
• InChIKey: SGVINUWWBHFHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.793916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6037385
• LogD (pH = 7.4): 3.603738
• Log P: 3.603755
• 摩尔折射率: 161.7968 cm^3
• 极化性: 52.038 Å^3
• 极化表面积: 115.19 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -7.78
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 8