4-acetamido-N,2-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

• ChemBase编号: 660078
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(onc1C)CN(C(=O)c1c(cc(NC(=O)C)cc1)C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C15H18N4O3/c1-9-7-12(17-11(3)20)5-6-13(9)15(21)19(4)8-14-16-10(2)18-22-14/h5-7H,8H2,1-4H3,(H,17,20)
• InChIKey: DKUPRPXBNNNFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N,2-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-acetamido-N,2-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: 4-(acetylamino)-N,2-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.763716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.276629
• LogD (pH = 7.4): 1.2766289
• Log P: 1.2766291
• 摩尔折射率: 84.0141 cm^3
• 极化性: 30.0211 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.62
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4