ethyl 2-[({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate

• ChemBase编号: 700861
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(c(CNC(=O)NCC(=O)OCC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H18FN3O4/c1-2-24-15(22)11-21-17(23)20-10-12-6-5-9-19-16(12)25-14-8-4-3-7-13(14)18/h3-9H,2,10-11H2,1H3,(H2,20,21,23)
• InChIKey: QWZBPUMPMPFCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• IUPAC传统名: ethyl 2-[({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}carbamoyl)amino]acetate
• 别名: ethyl N-[({[2-(2-fluorophenoxy)-3-pyridinyl]methyl}amino)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 13.393844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8083963
• LogD (pH = 7.4): 1.8084499
• Log P: 1.8084509
• 摩尔折射率: 87.7647 cm^3
• 极化性: 33.67222 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.22
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6