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

• ChemBase编号: 600323
• 分子式: C20H23ClN4O3S
• 平均质量: 434.93962
• 单一同位素质量: 434.1179393
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC(=O)N(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C20H23ClN4O3S/c1-25(2)18(27)5-4-17(26)23-11-14-9-13-8-12(10-15(21)19(13)28-14)16-6-7-22-20(24-16)29-3/h6-8,10,14H,4-5,9,11H2,1-3H3,(H,23,26)
• InChIKey: ASYCXKKYZXHGNJ-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)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-N,N-dimethylsuccinamide
• 别名: N'-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.456509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4226055
• LogD (pH = 7.4): 2.4229736
• Log P: 2.4229784
• 摩尔折射率: 114.3417 cm^3
• 极化性: 45.24259 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.38
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6