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

• ChemBase编号: 450182
• 分子式: C24H22ClN3O4S
• 平均质量: 483.96718
• 单一同位素质量: 483.10195488
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22ClN3O4S/c1-33-24-26-7-6-19(28-24)15-9-16-10-17(32-23(16)18(25)11-15)12-27-22(29)5-3-14-2-4-20-21(8-14)31-13-30-20/h2,4,6-9,11,17H,3,5,10,12-13H2,1H3,(H,27,29)
• InChIKey: DYKKLOSUBFDLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.859475
• LogD (pH = 7.4): 4.8598433
• Log P: 4.859848
• 摩尔折射率: 126.9226 cm^3
• 极化性: 50.558044 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.93
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6