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

• ChemBase编号: 662338
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O3/c1-18-12-14-28-31(18)15-13-24(32)27-17-23-19(2)34-26(30-23)21-10-6-7-11-22(21)29-25(33)16-20-8-4-3-5-9-20/h3-12,14H,13,15-17H2,1-2H3,(H,27,32)(H,29,33)
• InChIKey: DGYPIBMRWIXDCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.556522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7762272
• LogD (pH = 7.4): 2.776607
• Log P: 2.776615
• 摩尔折射率: 152.25 cm^3
• 极化性: 49.560474 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 1.38
• LOG S: -6.56
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 9