2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 605803
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(C(C(=O)NCCCO)N(C)C)cc(ccc1)C
• Canonical SMILES: OCCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-6-4-7-12(10-11)13(16(2)3)14(18)15-8-5-9-17/h4,6-7,10,13,17H,5,8-9H2,1-3H3,(H,15,18)
• InChIKey: KRPXPCVOTQVRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-hydroxypropyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.514616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95204335
• LogD (pH = 7.4): 0.62298685
• Log P: 0.9045947
• 摩尔折射率: 73.3484 cm^3
• 极化性: 28.331785 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6