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

• ChemBase编号: 329071
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CC(CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-16(2)13-22(28)25-15-21-17(3)30-24(27-21)19-11-7-8-12-20(19)26-23(29)14-18-9-5-4-6-10-18/h4-12,16H,13-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: GQIHQBIPVSIGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.57914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6697261
• LogD (pH = 7.4): 3.6697266
• Log P: 3.6697295
• 摩尔折射率: 127.7751 cm^3
• 极化性: 45.077984 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -6.09
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7