N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 318031
• 分子式: C21H17ClFN3O2
• 平均质量: 397.8299832
• 单一同位素质量: 397.0993327
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)Cc1ccc(F)cc1)c1ncccn1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C21H17ClFN3O2/c22-15-9-14-10-17(12-26-19(27)8-13-2-4-16(23)5-3-13)28-20(14)18(11-15)21-24-6-1-7-25-21/h1-7,9,11,17H,8,10,12H2,(H,26,27)
• InChIKey: DFNDORFLILEYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.953867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8901978
• LogD (pH = 7.4): 3.8902094
• Log P: 3.8902097
• 摩尔折射率: 114.7131 cm^3
• 极化性: 40.31055 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.96
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5