N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 580414
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: C(=O)(c1[nH]ccc1)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C16H20N2O2/c1-3-13-6-8-14(9-7-13)20-12-11-18(2)16(19)15-5-4-10-17-15/h4-10,17H,3,11-12H2,1-2H3
• InChIKey: NXAQXUFCJKQZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.763426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.873163
• LogD (pH = 7.4): 2.873163
• Log P: 2.8731632
• 摩尔折射率: 79.7605 cm^3
• 极化性: 30.27187 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: 2.91
• LOG S: -3.67
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6