N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 685063
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C15H23NO2/c1-5-16(4)14(17)13-8-6-12(7-9-13)10-11-15(2,3)18/h6-9,18H,5,10-11H2,1-4H3
• InChIKey: KTDFIDYQKXSKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2910779
• LogD (pH = 7.4): 2.291078
• Log P: 2.291078
• 摩尔折射率: 74.9073 cm^3
• 极化性: 28.431725 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.15
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5