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

• ChemBase编号: 329942
• 分子式: C22H19ClFN3O2S
• 平均质量: 443.9215632
• 单一同位素质量: 443.08705376
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H19ClFN3O2S/c1-30-22-25-6-5-19(27-22)14-9-15-10-17(29-21(15)18(23)11-14)12-26-20(28)8-13-3-2-4-16(24)7-13/h2-7,9,11,17H,8,10,12H2,1H3,(H,26,28)
• InChIKey: HCTYZPYXIIYQHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9343753
• LogD (pH = 7.4): 4.934743
• Log P: 4.9347477
• 摩尔折射率: 116.7711 cm^3
• 极化性: 45.904453 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: 4.78
• LOG S: -7.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5