N-[(4-acetamidophenyl)methyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide

• ChemBase编号: 699349
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1nc(oc1CNCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCc1nnc(o1)C
• InChI: InChI=1S/C15H19N5O3/c1-10(21)18-13-5-3-12(4-6-13)7-17-14(22)8-16-9-15-20-19-11(2)23-15/h3-6,16H,7-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: PGJABHRZAPODCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.151712
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9004388
• LogD (pH = 7.4): -1.4442621
• Log P: -1.4338342
• 摩尔折射率: 86.2784 cm^3
• 极化性: 31.829699 Å^3
• 极化表面积: 109.15 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: 6
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.19
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 7