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

• ChemBase编号: 575781
• 分子式: C22H22FN3O2S2
• 平均质量: 443.5573832
• 单一同位素质量: 443.11374718
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CCCc1sccc1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C22H22FN3O2S2/c1-29-22-24-8-7-19(26-22)18-12-15(23)10-14-11-16(28-21(14)18)13-25-20(27)6-2-4-17-5-3-9-30-17/h3,5,7-10,12,16H,2,4,6,11,13H2,1H3,(H,25,27)
• InChIKey: RPLUXBQYAMXILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1326275
• LogD (pH = 7.4): 5.1327205
• Log P: 5.132722
• 摩尔折射率: 118.2122 cm^3
• 极化性: 46.360676 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7