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

• ChemBase编号: 500546
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(noc1C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C18H25N3O3/c1-5-21(12-16-19-13(2)24-20-16)17(22)15-8-6-7-14(11-15)9-10-18(3,4)23/h6-8,11,23H,5,9-10,12H2,1-4H3
• InChIKey: HJPTUJHLAUQGNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.295636
• LogD (pH = 7.4): 2.295636
• Log P: 2.295636
• 摩尔折射率: 94.0874 cm^3
• 极化性: 34.919147 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 1.02
• LOG S: -2.49
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7