2-(cyclohex-1-en-1-yl)-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase编号: 346376
• 分子式: C22H24FN3O2S
• 平均质量: 413.5082632
• 单一同位素质量: 413.15732624
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CC1=CCCCC1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C22H24FN3O2S/c1-29-22-24-8-7-19(26-22)18-12-16(23)10-15-11-17(28-21(15)18)13-25-20(27)9-14-5-3-2-4-6-14/h5,7-8,10,12,17H,2-4,6,9,11,13H2,1H3,(H,25,27)
• InChIKey: OHFZDIAUTLFRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.530189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.392793
• LogD (pH = 7.4): 4.392886
• Log P: 4.3928876
• 摩尔折射率: 113.8717 cm^3
• 极化性: 44.50171 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.39
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5