N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 602637
• 分子式: C21H18FN3O2S
• 平均质量: 395.4499232
• 单一同位素质量: 395.11037605
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)c1c(SC)cccc1)F
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C21H18FN3O2S/c1-28-19-5-3-2-4-17(19)21(26)25-11-16-7-13-6-15(22)8-18(20(13)27-16)14-9-23-12-24-10-14/h2-6,8-10,12,16H,7,11H2,1H3,(H,25,26)
• InChIKey: HZZCYFUFBKHTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2858853
• LogD (pH = 7.4): 3.2859013
• Log P: 3.2859015
• 摩尔折射率: 108.3409 cm^3
• 极化性: 41.928913 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: 2.59
• LOG S: -5.83
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4