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

• ChemBase编号: 575121
• 分子式: C23H18FN3O3S
• 平均质量: 435.4707232
• 单一同位素质量: 435.10529067
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)c1oc2c(c1)cccc2)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H18FN3O3S/c1-31-23-25-7-6-18(27-23)17-11-15(24)8-14-9-16(29-21(14)17)12-26-22(28)20-10-13-4-2-3-5-19(13)30-20/h2-8,10-11,16H,9,12H2,1H3,(H,26,28)
• InChIKey: FHKNEBQKJYXVIQ-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)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-benzofuran-2-carboxamide
• 别名: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.429568
• LogD (pH = 7.4): 4.4296613
• Log P: 4.429662
• 摩尔折射率: 116.6335 cm^3
• 极化性: 46.342175 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4