N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 379192
• 分子式: C25H23FN2O3S
• 平均质量: 450.5251232
• 单一同位素质量: 450.14134183
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CSc1ccncc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(CSc1ccncc1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C25H23FN2O3S/c1-15-9-18-11-19(13-28-24(30)14-32-20-5-7-27-8-6-20)31-25(18)22(10-15)21-12-17(16(2)29)3-4-23(21)26/h3-10,12,19H,11,13-14H2,1-2H3,(H,28,30)
• InChIKey: CAZWVNGTBIHCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.396605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4699178
• LogD (pH = 7.4): 3.5703857
• Log P: 3.5718749
• 摩尔折射率: 123.9397 cm^3
• 极化性: 48.52865 Å^3
• 极化表面积: 68.29 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: 4.29
• LOG S: -6.35
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7