2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase编号: 564269
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(C(=O)NCCn1cccc1)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C17H23N3O/c1-14-8-4-5-9-15(14)16(19(2)3)17(21)18-10-13-20-11-6-7-12-20/h4-9,11-12,16H,10,13H2,1-3H3,(H,18,21)
• InChIKey: LVILYIVIIZZAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(pyrrol-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.762265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.740757
• LogD (pH = 7.4): 2.3367484
• Log P: 2.640018
• 摩尔折射率: 85.9352 cm^3
• 极化性: 33.187088 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.51
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6