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

• ChemBase编号: 393586
• 分子式: C21H17ClFN3O2
• 平均质量: 397.8299832
• 单一同位素质量: 397.0993327
• SMILES: c12c(OC(C2)CNC(=O)Cc2c(cc(cc2)F)Cl)ccc(c1)c1cncnc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C21H17ClFN3O2/c22-19-8-17(23)3-1-14(19)7-21(27)26-11-18-6-15-5-13(2-4-20(15)28-18)16-9-24-12-25-10-16/h1-5,8-10,12,18H,6-7,11H2,(H,26,27)
• InChIKey: OXPLUSVQFKXDGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5045595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2418692
• LogD (pH = 7.4): 3.2418938
• Log P: 3.2418942
• 摩尔折射率: 104.4382 cm^3
• 极化性: 40.972218 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: 3.32
• LOG S: -5.41
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5