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

• ChemBase编号: 766400
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1C)c1ccc(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-24-20(25-28-15)18-9-7-17(8-10-18)14-23-21(26)19-6-4-5-16(13-19)11-12-22(2,3)27/h4-10,13,27H,11-12,14H2,1-3H3,(H,23,26)
• InChIKey: HWEFXHIQQJXCPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.835994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5952218
• LogD (pH = 7.4): 3.595222
• Log P: 3.595222
• 摩尔折射率: 120.3425 cm^3
• 极化性: 41.487446 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: 3.37
• LOG S: -4.84
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7