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

• ChemBase编号: 327357
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(nc(c(o1)C)CNC(=O)C(C)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-15(2)22(28)24-14-20-16(3)29-23(26-20)18-11-7-8-12-19(18)25-21(27)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: KECQNOPESMAWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.560351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4811249
• LogD (pH = 7.4): 3.481125
• Log P: 3.481128
• 摩尔折射率: 123.2 cm^3
• 极化性: 43.235596 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.4
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6