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

• ChemBase编号: 343580
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1nc(oc1C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(nn1C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-17-15-23(31(3)30-17)25(33)27-16-22-18(2)35-26(29-22)20-11-7-8-12-21(20)28-24(32)13-14-34-19-9-5-4-6-10-19/h4-12,15H,13-14,16H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: MEUALBYKBNRYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.490461
• LogD (pH = 7.4): 2.4905844
• Log P: 2.4905882
• 摩尔折射率: 153.9811 cm^3
• 极化性: 49.961395 Å^3
• 极化表面积: 111.28 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: 1.85
• LOG S: -7.44
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9