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

• ChemBase编号: 318041
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)Cc1c(ccc(c1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1CC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1)OC
• InChI: InChI=1S/C23H22FN3O4/c1-29-17-3-4-21(30-2)14(8-17)10-22(28)27-12-18-9-15-7-16(24)11-19(23(15)31-18)20-13-25-5-6-26-20/h3-8,11,13,18H,9-10,12H2,1-2H3,(H,27,28)
• InChIKey: YPGIREGJJDSYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1965203
• LogD (pH = 7.4): 2.196523
• Log P: 2.196523
• 摩尔折射率: 111.2097 cm^3
• 极化性: 44.14413 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.84
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5