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

• ChemBase编号: 546384
• 分子式: C16H27N5O4
• 平均质量: 353.41668
• 单一同位素质量: 353.20630437
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H27N5O4/c1-11(2)15-17-13(18-25-15)9-20(4)16(23)12-8-19(3)6-7-21(12)14(22)10-24-5/h11-12H,6-10H2,1-5H3
• InChIKey: DWUMCNSAVDZXGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.699219
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4151905
• LogD (pH = 7.4): -0.21339951
• Log P: -0.121364325
• 摩尔折射率: 92.5898 cm^3
• 极化性: 35.15657 Å^3
• 极化表面积: 92.01 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: 0
• Log P: -0.38
• LOG S: -2.76
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6