2-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)acetamide

• ChemBase编号: 406721
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C(=O)(CN(Cc1ccc(CCC(O)(C)C)cc1)C)N
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CC(=O)N
• InChI: InChI=1S/C15H24N2O2/c1-15(2,19)9-8-12-4-6-13(7-5-12)10-17(3)11-14(16)18/h4-7,19H,8-11H2,1-3H3,(H2,16,18)
• InChIKey: CKJNAKDDDVDKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3356285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5857434
• LogD (pH = 7.4): 0.9779273
• Log P: 1.248715
• 摩尔折射率: 77.7364 cm^3
• 极化性: 30.174988 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 1.21
• LOG S: -2.16
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 7