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

• ChemBase编号: 364537
• 分子式: C23H20F3N3O2
• 平均质量: 427.4190096
• 单一同位素质量: 427.15076156
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)Cc1c(cc(cc1F)F)F
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H20F3N3O2/c1-12-10-27-13(2)22(29-12)17-5-3-4-14-6-16(31-23(14)17)11-28-21(30)9-18-19(25)7-15(24)8-20(18)26/h3-5,7-8,10,16H,6,9,11H2,1-2H3,(H,28,30)
• InChIKey: JOXRPFBCQCIYSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0599923
• LogD (pH = 7.4): 3.060008
• Log P: 3.0600097
• 摩尔折射率: 107.8991 cm^3
• 极化性: 42.00243 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: 3.8
• LOG S: -6.59
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5