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

• ChemBase编号: 468218
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C22H21N3O3/c1-27-21(15-6-3-2-4-7-15)22(26)25-13-18-10-16-8-5-9-19(20(16)28-18)17-11-23-14-24-12-17/h2-9,11-12,14,18,21H,10,13H2,1H3,(H,25,26)
• InChIKey: GAIMSRDWOMKUTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.661779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4230988
• LogD (pH = 7.4): 2.4231153
• Log P: 2.4231157
• 摩尔折射率: 105.5064 cm^3
• 极化性: 41.98058 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.24
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5