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

• ChemBase编号: 723574
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(onc1C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-12-18-15(23-19-12)11-20(4)16(21)14-7-5-13(6-8-14)9-10-17(2,3)22/h5-8,22H,9-11H2,1-4H3
• InChIKey: MNKIFSMSQZQXIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.93

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9458518
• LogD (pH = 7.4): 1.9458519
• Log P: 1.9458519
• 摩尔折射率: 89.3388 cm^3
• 极化性: 33.08354 Å^3
• 极化表面积: 79.46 Å^2