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

• ChemBase编号: 590817
• 分子式: C22H24FNO3S
• 平均质量: 401.4942632
• 单一同位素质量: 401.14609285
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCSC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C22H24FNO3S/c1-13-8-16-10-17(12-24-21(26)6-7-28-3)27-22(16)19(9-13)18-11-15(14(2)25)4-5-20(18)23/h4-5,8-9,11,17H,6-7,10,12H2,1-3H3,(H,24,26)
• InChIKey: FKHOZZUFRPVDNY-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}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.809491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8562324
• LogD (pH = 7.4): 3.8562324
• Log P: 3.8562324
• 摩尔折射率: 110.7724 cm^3
• 极化性: 43.530003 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.33
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6