4-(5-ethyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 567052
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(oc(nn1)CC)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C11H19N5O2/c1-4-9-12-13-10(18-9)15-5-7-16(8-6-15)11(17)14(2)3/h4-8H2,1-3H3
• InChIKey: OVKYXJNWYWOUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24159998
• LogD (pH = 7.4): -0.24159952
• Log P: -0.2415995
• 摩尔折射率: 68.7445 cm^3
• 极化性: 24.786915 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.45
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 2