2-(2-chloro-6-fluorophenyl)-N-{2-[2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

• ChemBase编号: 399845
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: [nH]1c(nc(cc1=O)CCNC(=O)Cc1c(F)cccc1Cl)CCOC
• Canonical SMILES: COCCc1nc(CCNC(=O)Cc2c(F)cccc2Cl)cc(=O)[nH]1
• InChI: InChI=1S/C17H19ClFN3O3/c1-25-8-6-15-21-11(9-17(24)22-15)5-7-20-16(23)10-12-13(18)3-2-4-14(12)19/h2-4,9H,5-8,10H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: DRFCWDGRUNOOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{2-[2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{2-[2-(2-methoxyethyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-{2-[2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.235053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0619072
• LogD (pH = 7.4): 1.056401
• Log P: 1.061981
• 摩尔折射率: 93.5751 cm^3
• 极化性: 35.107113 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.05
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8