methyl 4-(5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 454914
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1CN1CCN(c2ccncc2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H21N5O3/c1-27-20(26)16-4-2-15(3-5-16)19-22-18(28-23-19)14-24-10-12-25(13-11-24)17-6-8-21-9-7-17/h2-9H,10-14H2,1H3
• InChIKey: WFEVQVJSAGAAEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0986537
• LogD (pH = 7.4): 2.0121887
• Log P: 2.892651
• 摩尔折射率: 116.3719 cm^3
• 极化性: 39.981884 Å^3
• 极化表面积: 84.59 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: 1.79
• LOG S: -2.72
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5