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

• ChemBase编号: 482136
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-15(17-19-12(2)21-24-17)20-16(22)14-8-6-13(7-9-14)10-11-18(3,4)23/h6-9,15,23H,5,10-11H2,1-4H3,(H,20,22)
• InChIKey: QCSQKVNUMXDCIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7279696
• LogD (pH = 7.4): 2.72797
• Log P: 2.72797
• 摩尔折射率: 93.46 cm^3
• 极化性: 34.918728 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: 1.79
• LOG S: -3.15
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7