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

• ChemBase编号: 386111
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: n1c(oc(c1CNC(=O)CCc1ccc(cc1)OC)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O5/c1-16-21(14-25-22(28)12-9-17-7-10-20(31-3)11-8-17)27-24(32-16)18-5-4-6-19(13-18)26-23(29)15-30-2/h4-8,10-11,13H,9,12,14-15H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: KIJJQNIAAULPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3503773
• LogD (pH = 7.4): 2.3503797
• Log P: 2.3503819
• 摩尔折射率: 131.5162 cm^3
• 极化性: 46.454315 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.15
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8