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

• ChemBase编号: 348261
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: c1(C(=O)N(CCOc2c(F)cccc2)CC)n(ccc1)C
• Canonical SMILES: CCN(C(=O)c1cccn1C)CCOc1ccccc1F
• InChI: InChI=1S/C16H19FN2O2/c1-3-19(16(20)14-8-6-10-18(14)2)11-12-21-15-9-5-4-7-13(15)17/h4-10H,3,11-12H2,1-2H3
• InChIKey: XXBKFRJVAHHWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.638359
• LogD (pH = 7.4): 2.638359
• Log P: 2.638359
• 摩尔折射率: 79.98 cm^3
• 极化性: 29.947287 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.73
• LOG S: -3.65
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6