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

• ChemBase编号: 657744
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-5-15-19-20-16(24-15)12-21(4)17(22)14-8-6-13(7-9-14)10-11-18(2,3)23/h6-9,23H,5,10-12H2,1-4H3
• InChIKey: FAFJWGIFGJTHMU-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.5369498
• LogD (pH = 7.4): 1.5369499
• Log P: 1.5369499
• 摩尔折射率: 94.0915 cm^3
• 极化性: 34.9188 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