N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 367668
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)CSC)F
• Canonical SMILES: CSCC(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C18H20FN3O2S/c1-10-7-20-11(2)17(22-10)13-4-5-15(19)14-6-12(24-18(13)14)8-21-16(23)9-25-3/h4-5,7,12H,6,8-9H2,1-3H3,(H,21,23)
• InChIKey: PRDBBCALYJRKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.483223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5538228
• LogD (pH = 7.4): 1.5538404
• Log P: 1.5538406
• 摩尔折射率: 95.2246 cm^3
• 极化性: 37.94261 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: 2.58
• LOG S: -4.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4