ethyl 4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 793929
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(onc1CC1CC1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C14H22N4O3/c1-2-20-14(19)18-7-5-17(6-8-18)10-13-15-12(16-21-13)9-11-3-4-11/h11H,2-10H2,1H3
• InChIKey: VSMNNORYAWQGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3237292
• LogD (pH = 7.4): 1.4070438
• Log P: 1.4082164
• 摩尔折射率: 77.836 cm^3
• 极化性: 29.50174 Å^3
• 极化表面积: 71.7 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: 1.75
• LOG S: -2.02
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4