3-(3-hydroxy-3-methylbutyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 467493
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(onc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1sccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C19H21N3O3S/c1-19(2,24)9-8-13-5-3-6-14(11-13)17(23)20-12-16-21-18(25-22-16)15-7-4-10-26-15/h3-7,10-11,24H,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: OWLOXOROPZDITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.538356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1932352
• LogD (pH = 7.4): 3.1932354
• Log P: 3.1932354
• 摩尔折射率: 111.9929 cm^3
• 极化性: 38.435818 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7