2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase编号: 490464
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(C(C(=O)NCCn2cccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C17H23N3O/c1-14-7-6-8-15(13-14)16(19(2)3)17(21)18-9-12-20-10-4-5-11-20/h4-8,10-11,13,16H,9,12H2,1-3H3,(H,18,21)
• InChIKey: AXEIYULNNPJJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(pyrrol-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.759563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.78341895
• LogD (pH = 7.4): 2.3584294
• Log P: 2.640018
• 摩尔折射率: 85.9352 cm^3
• 极化性: 33.186783 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