2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 472847
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(noc1CN1CCN(CC(=O)NC(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O3/c1-14(2)20-17(25)12-23-8-10-24(11-9-23)13-18-21-19(22-27-18)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,20,25)
• InChIKey: WRLYULVGLCGRRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6508965
• LogD (pH = 7.4): 1.5648223
• Log P: 1.6067326
• 摩尔折射率: 114.4391 cm^3
• 极化性: 40.184002 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.11
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5