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

• ChemBase编号: 392734
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H27N5O3/c1-4-31-23(14-17(2)30-31)25(33)27-16-22-18(3)34-26(29-22)20-10-12-21(13-11-20)28-24(32)15-19-8-6-5-7-9-19/h5-14H,4,15-16H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: ZGNGSNKJHFFRHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9276989
• LogD (pH = 7.4): 2.9278176
• Log P: 2.9278197
• 摩尔折射率: 152.7901 cm^3
• 极化性: 49.266068 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 3.03
• LOG S: -7.89
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7