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

• ChemBase编号: 584640
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(C(=O)N(CCOc2c(C)cccc2)CC)c(cc([nH]1)C)C
• Canonical SMILES: CCN(C(=O)c1[nH]c(cc1C)C)CCOc1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-5-20(18(21)17-14(3)12-15(4)19-17)10-11-22-16-9-7-6-8-13(16)2/h6-9,12,19H,5,10-11H2,1-4H3
• InChIKey: BIJRNCOLGGHEAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0752735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.498385
• LogD (pH = 7.4): 3.4983852
• Log P: 3.4983852
• 摩尔折射率: 90.099 cm^3
• 极化性: 33.802197 Å^3
• 极化表面积: 45.33 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: 3.91
• LOG S: -4.73
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6