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

• ChemBase编号: 356652
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(noc1C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-18-14(19-22-11)10-17-15(20)13-6-4-5-12(9-13)7-8-16(2,3)21/h4-6,9,21H,7-8,10H2,1-3H3,(H,17,20)
• InChIKey: WPFDLAFKESYOEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5490675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7102649
• LogD (pH = 7.4): 1.710265
• Log P: 1.710265
• 摩尔折射率: 84.4421 cm^3
• 极化性: 31.250137 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.19
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6