2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 631157
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: C(=O)(C(N(Cc1ccc(CCC(O)(C)C)cc1)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(17(21)19(4)5)20(6)13-16-9-7-15(8-10-16)11-12-18(2,3)22/h7-10,14,22H,11-13H2,1-6H3
• InChIKey: NDSWWYWEAKIYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: N~2~-[4-(3-hydroxy-3-methylbutyl)benzyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07994731
• LogD (pH = 7.4): 1.7863276
• Log P: 2.2648315
• 摩尔折射率: 92.0237 cm^3
• 极化性: 35.70548 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7