N-{5-methoxy-2-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]phenyl}-2-methylpropanamide

• ChemBase编号: 840390
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1oc(cc1C)CC(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-10(2)17(22)19-15-8-12(23-4)5-6-14(15)18-16(21)9-13-7-11(3)20-24-13/h5-8,10H,9H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: VCARQWBFARMCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.784769
• LogD (pH = 7.4): 1.7847701
• Log P: 1.784774
• 摩尔折射率: 92.0815 cm^3
• 极化性: 33.673973 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: 0.72
• LOG S: -2.23
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6