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

• ChemBase编号: 415741
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1onc(n1)C
• InChI: InChI=1S/C18H25N3O3/c1-5-21(12-16-19-13(2)20-24-16)17(22)15-8-6-14(7-9-15)10-11-18(3,4)23/h6-9,23H,5,10-12H2,1-4H3
• InChIKey: VBUUMEOPXBPLQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 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: 34.91872 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