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

• ChemBase编号: 648858
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1onc(n1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O3/c1-12-19-15(20-23-12)8-10-18-16(21)14-6-4-5-13(11-14)7-9-17(2,3)22/h4-6,11,22H,7-10H2,1-3H3,(H,18,21)
• InChIKey: AHNFGJDODGDIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8849325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9010452
• LogD (pH = 7.4): 1.9010453
• Log P: 1.9010454
• 摩尔折射率: 89.1415 cm^3
• 极化性: 33.08509 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: 1.08
• LOG S: -2.44
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7