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

• ChemBase编号: 659748
• 分子式: C23H22ClN3O4S
• 平均质量: 471.95648
• 单一同位素质量: 471.10195488
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)CSc1ncccn1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1ncccn1)OC
• InChI: InChI=1S/C23H22ClN3O4S/c1-29-16-4-5-20(30-2)18(11-16)14-8-15-9-17(31-22(15)19(24)10-14)12-27-21(28)13-32-23-25-6-3-7-26-23/h3-8,10-11,17H,9,12-13H2,1-2H3,(H,27,28)
• InChIKey: LTKYIHRTKQBUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.963306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6196897
• LogD (pH = 7.4): 3.6197534
• Log P: 3.619754
• 摩尔折射率: 124.7777 cm^3
• 极化性: 49.44545 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.36
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6