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

• ChemBase编号: 689990
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1COC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O4/c1-17(2,22)8-7-12-5-4-6-13(9-12)16(21)18-10-14-19-15(11-23-3)24-20-14/h4-6,9,22H,7-8,10-11H2,1-3H3,(H,18,21)
• InChIKey: GNHHGFLTTRFHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4806951
• LogD (pH = 7.4): 1.4806952
• Log P: 1.4806952
• 摩尔折射率: 90.8955 cm^3
• 极化性: 33.881477 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.27
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8