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

• ChemBase编号: 615495
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nnc(o1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(16-20-19-12(2)23-16)18-15(21)14-7-5-6-13(10-14)8-9-17(3,4)22/h5-7,10-11,22H,8-9H2,1-4H3,(H,18,21)
• InChIKey: DIMGOCMOHCQWCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1815021
• LogD (pH = 7.4): 1.1815022
• Log P: 1.1815022
• 摩尔折射率: 89.0618 cm^3
• 极化性: 33.083965 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.59
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6