2-(dimethylamino)-N-(4-hydroxybutyl)-2-(4-methylphenyl)acetamide

• ChemBase编号: 782915
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCCO
• Canonical SMILES: OCCCCNC(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C15H24N2O2/c1-12-6-8-13(9-7-12)14(17(2)3)15(19)16-10-4-5-11-18/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,16,19)
• InChIKey: WUQNTWLHUKKKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(4-hydroxybutyl)-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(4-hydroxybutyl)-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(4-hydroxybutyl)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.555389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4538227
• LogD (pH = 7.4): 1.1307632
• Log P: 1.4219574
• 摩尔折射率: 77.993 cm^3
• 极化性: 30.174402 Å^3
• 极化表面积: 52.57 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: 1.18
• LOG S: -2.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7