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

• ChemBase编号: 862119
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)C(c1ccccc1C)N(C)C)CO
• InChI: InChI=1S/C14H22N2O3/c1-10-6-4-5-7-12(10)13(16(2)3)14(19)15-11(8-17)9-18/h4-7,11,13,17-18H,8-9H2,1-3H3,(H,15,19)
• InChIKey: QIEKCOVSRJNSOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290846
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6844642
• LogD (pH = 7.4): -0.08871345
• Log P: 0.21430007
• 摩尔折射率: 74.4455 cm^3
• 极化性: 28.956825 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: 0.75
• LOG S: -1.78
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6