N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 429242
• 分子式: C23H22FN3O2S
• 平均质量: 423.5030832
• 单一同位素质量: 423.14167618
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22FN3O2S/c1-13-11-25-14(2)21(27-13)15-8-16-9-17(29-22(16)19(24)10-15)12-26-23(28)18-6-4-5-7-20(18)30-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,26,28)
• InChIKey: AUUASFNWIBFZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.415285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4226274
• LogD (pH = 7.4): 3.4226573
• Log P: 3.4226575
• 摩尔折射率: 116.1738 cm^3
• 极化性: 45.448208 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -7.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4