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

• ChemBase编号: 553577
• 分子式: C20H24ClN3O2S
• 平均质量: 405.94146
• 单一同位素质量: 405.1277757
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC(C)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(C)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-12(2)4-5-18(25)23-11-15-9-14-8-13(10-16(21)19(14)26-15)17-6-7-22-20(24-17)27-3/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,23,25)
• InChIKey: RYUBALMZDZXZGT-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)-4-methylpentanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 14.544563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8340254
• LogD (pH = 7.4): 4.8343935
• Log P: 4.8343983
• 摩尔折射率: 110.2103 cm^3
• 极化性: 44.014732 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.79
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5