N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 395459
• 分子式: C26H24FNO3S
• 平均质量: 449.5370632
• 单一同位素质量: 449.14609285
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)c1c(SC)cccc1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H24FNO3S/c1-15-10-18-12-19(14-28-26(30)20-6-4-5-7-24(20)32-3)31-25(18)22(11-15)21-13-17(16(2)29)8-9-23(21)27/h4-11,13,19H,12,14H2,1-3H3,(H,28,30)
• InChIKey: KMEOHWLBZWSQCX-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-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.406275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2804804
• LogD (pH = 7.4): 5.280481
• Log P: 5.280481
• 摩尔折射率: 127.1206 cm^3
• 极化性: 49.210987 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.67
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5