N-[(2-{3-[2-(4-methoxyphenyl)acetamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 599827
• 分子式: C24H23N5O5
• 平均质量: 461.46992
• 单一同位素质量: 461.16991886
• SMILES: n1c(oc(c1CNC(=O)c1nonc1C)C)c1cc(NC(=O)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1nonc1C)C
• InChI: InChI=1S/C24H23N5O5/c1-14-22(29-34-28-14)23(31)25-13-20-15(2)33-24(27-20)17-5-4-6-18(12-17)26-21(30)11-16-7-9-19(32-3)10-8-16/h4-10,12H,11,13H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: ZOFKINLCLYSTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.493592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.04017
• LogD (pH = 7.4): 2.0401437
• Log P: 2.0401747
• 摩尔折射率: 135.7224 cm^3
• 极化性: 46.55105 Å^3
• 极化表面积: 132.38 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: 8
• 质子供体: 2
• Log P: 2.86
• LOG S: -6.09
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 7