N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 678168
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(NC(CO)(CO)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: OCC(NC(=O)C(c1ccc(cc1)C)N(C)C)(CO)C
• InChI: InChI=1S/C15H24N2O3/c1-11-5-7-12(8-6-11)13(17(3)4)14(20)16-15(2,9-18)10-19/h5-8,13,18-19H,9-10H2,1-4H3,(H,16,20)
• InChIKey: VHFSCITWDBRWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.074711
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3800132
• LogD (pH = 7.4): 0.20412987
• Log P: 0.49487674
• 摩尔折射率: 79.0837 cm^3
• 极化性: 30.795732 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.18
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6