2-(2,5-difluorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 615238
• 分子式: C22H19F2N3O2
• 平均质量: 395.4019664
• 单一同位素质量: 395.1445333
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)Cc1c(ccc(c1)F)F)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1F)NCC1Cc2c(O1)c(cc(c2)C)c1cnccn1
• InChI: InChI=1S/C22H19F2N3O2/c1-13-6-15-9-17(29-22(15)18(7-13)20-12-25-4-5-26-20)11-27-21(28)10-14-8-16(23)2-3-19(14)24/h2-8,12,17H,9-11H2,1H3,(H,27,28)
• InChIKey: FSYLSOZLPVIDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-difluorophenyl)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(2,5-difluorophenyl)-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.648935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.167986
• LogD (pH = 7.4): 3.1679885
• Log P: 3.1679888
• 摩尔折射率: 103.5409 cm^3
• 极化性: 40.528984 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: 3.45
• LOG S: -5.78
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5