N-[3-(2-methoxyacetamido)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 414615
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2cc(NC(=O)COC)ccc2)CC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N6O4/c1-13-19-16(22-28-13)11-23-6-8-24(9-7-23)18(26)21-15-5-3-4-14(10-15)20-17(25)12-27-2/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: ACXFZIOFBXPYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]phenyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.615403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6326028
• LogD (pH = 7.4): 0.6562299
• Log P: 0.6565422
• 摩尔折射率: 105.9377 cm^3
• 极化性: 38.48542 Å^3
• 极化表面积: 112.83 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: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.42
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6