2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 560393
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(onc1CC1CC1)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)Cc1onc(n1)CC1CC1)C
• InChI: InChI=1S/C15H25N5O2/c1-18(2)15(21)11-20-7-5-19(6-8-20)10-14-16-13(17-22-14)9-12-3-4-12/h12H,3-11H2,1-2H3
• InChIKey: UEPYTSXNYNBCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59498966
• LogD (pH = 7.4): 0.3015463
• Log P: 0.341491
• 摩尔折射率: 84.8928 cm^3
• 极化性: 32.133667 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: 1.03
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6