N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 593262
• 分子式: C21H19FN2O2S
• 平均质量: 382.4511632
• 单一同位素质量: 382.11512708
• SMILES: c12c(cc(c3cc4c(nc3)cccc4)cc2F)CC(O1)CNC(=O)CSC
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H19FN2O2S/c1-27-12-20(25)24-11-17-8-15-7-14(9-18(22)21(15)26-17)16-6-13-4-2-3-5-19(13)23-10-16/h2-7,9-10,17H,8,11-12H2,1H3,(H,24,25)
• InChIKey: QMBFXYFANHQOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.643107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4840512
• LogD (pH = 7.4): 3.4980676
• Log P: 3.4982495
• 摩尔折射率: 104.6487 cm^3
• 极化性: 42.81051 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.91
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4