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

• ChemBase编号: 417721
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)c1cc(NC(=O)CCC)c(cc1)C)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-4-8-20(27)23-18-13-17(12-11-15(18)2)22(28)26(3)14-19-24-21(29-25-19)16-9-6-5-7-10-16/h5-7,9-13H,4,8,14H2,1-3H3,(H,23,27)
• InChIKey: BHXUXYNRSCYPRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1891775
• LogD (pH = 7.4): 4.1891775
• Log P: 4.1891775
• 摩尔折射率: 123.9029 cm^3
• 极化性: 42.153038 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.32
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7