N-[5-({[(2-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 766741
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CC)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CCOc1ccccc1CN(C(=O)Nc1ccc(c(c1)NC(=O)C)F)CC
• InChI: InChI=1S/C20H24FN3O3/c1-4-24(13-15-8-6-7-9-19(15)27-5-2)20(26)23-16-10-11-17(21)18(12-16)22-14(3)25/h6-12H,4-5,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: PRPYINREVBYFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(2-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC传统名: N-[5-({[(2-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)-2-fluorophenyl]acetamide
• 别名: N-[5-({[(2-ethoxybenzyl)(ethyl)amino]carbonyl}amino)-2-fluorophenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.914605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9855926
• LogD (pH = 7.4): 2.9855802
• Log P: 2.9855928
• 摩尔折射率: 105.0435 cm^3
• 极化性: 38.53916 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7