N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 758121
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(nc(o1)CC)C)C(=O)Nc1cc(NC(=O)c2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C21H21N3O4/c1-4-18-22-13(2)19(28-18)21(26)23-15-10-11-17(27-3)16(12-15)24-20(25)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: BJULAVFUUWBLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(3-benzamido-4-methoxyphenyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[3-(benzoylamino)-4-methoxyphenyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.204699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8162062
• LogD (pH = 7.4): 2.8161428
• Log P: 2.8162074
• 摩尔折射率: 107.8342 cm^3
• 极化性: 39.442 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6