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

• ChemBase编号: 764463
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c(oc(n1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-21(2,26)12-11-15-7-6-10-17(13-15)19(25)22-14-18-23-24-20(27-18)16-8-4-3-5-9-16/h3-10,13,26H,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: TYTIYBSNRYWAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.535986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5144434
• LogD (pH = 7.4): 2.5144434
• Log P: 2.5144434
• 摩尔折射率: 115.2288 cm^3
• 极化性: 39.730637 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: 1.71
• LOG S: -3.33
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7