({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 596023
• 分子式: C12H21N5O4S
• 平均质量: 331.39124
• 单一同位素质量: 331.13142518
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)c1nnc(o1)CN(C)C
• InChI: InChI=1S/C12H21N5O4S/c1-4-22(19,20)17-7-5-16(6-8-17)12(18)11-14-13-10(21-11)9-15(2)3/h4-9H2,1-3H3
• InChIKey: UGSWVAYXPKAPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• 别名: 1-(5-{[4-(ethylsulfonyl)piperazin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0170243
• LogD (pH = 7.4): -2.3010955
• Log P: -2.277164
• 摩尔折射率: 81.997 cm^3
• 极化性: 31.16034 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.15
• LOG S: -1.94
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4