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

• ChemBase编号: 748420
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C19H25N5O4/c1-22-9-10-24(17(25)13-27-3)15(11-22)19(26)23(2)12-16-20-18(21-28-16)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
• InChIKey: TYMSGYRFMOJOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.09

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.694588
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73275876
• LogD (pH = 7.4): 0.44919062
• Log P: 0.5363438
• 摩尔折射率: 114.1751 cm^3
• 极化性: 39.919224 Å^3
• 极化表面积: 92.01 Å^2