3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)benzamide

• ChemBase编号: 794069
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C(=O)(N(CC(C)C)CCO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)CCC(O)(C)C)CC(C)C
• InChI: InChI=1S/C18H29NO3/c1-14(2)13-19(10-11-20)17(21)16-7-5-6-15(12-16)8-9-18(3,4)22/h5-7,12,14,20,22H,8-11,13H2,1-4H3
• InChIKey: SKCVVQNWPQQHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-hydroxyethyl)-N-(2-methylpropyl)benzamide
• 别名: N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)-N-isobutylbenzamide

理论计算性质

JChem

• Acid pKa: 15.168198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.488471
• LogD (pH = 7.4): 2.4884713
• Log P: 2.4884713
• 摩尔折射率: 90.1952 cm^3
• 极化性: 34.575653 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.79
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8