N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 521577
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCN(C)C)c(cc([nH]1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]c(cc1C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-14-8-6-7-9-17(14)13-22(11-10-21(4)5)19(23)18-15(2)12-16(3)20-18/h6-9,12,20H,10-11,13H2,1-5H3
• InChIKey: NEPGWTLPSAJKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3,5-dimethyl-N-(2-methylbenzyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.068707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3867935
• LogD (pH = 7.4): 2.1422598
• Log P: 3.2406452
• 摩尔折射率: 97.4299 cm^3
• 极化性: 36.502285 Å^3
• 极化表面积: 39.34 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: 3.77
• LOG S: -4.7
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6