2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide

• ChemBase编号: 498882
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C(=O)(NC(CO)(CO)CC)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCC(NC(=O)C(c1ccc(cc1)C)N(C)C)(CO)CO
• InChI: InChI=1S/C16H26N2O3/c1-5-16(10-19,11-20)17-15(21)14(18(3)4)13-8-6-12(2)7-9-13/h6-9,14,19-20H,5,10-11H2,1-4H3,(H,17,21)
• InChIKey: KTEFGXCJSAMVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-(4-methylphenyl)acetamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.059298
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8574839
• LogD (pH = 7.4): 0.72665596
• Log P: 1.0173991
• 摩尔折射率: 83.6077 cm^3
• 极化性: 32.635757 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.74
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7