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

• ChemBase编号: 318686
• 分子式: C23H19F4N3O2
• 平均质量: 445.4094728
• 单一同位素质量: 445.14133974
• SMILES: C(c1c(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)cccc1)(F)(F)F
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H19F4N3O2/c1-12-10-28-13(2)20(30-12)14-7-15-8-16(32-21(15)19(24)9-14)11-29-22(31)17-5-3-4-6-18(17)23(25,26)27/h3-7,9-10,16H,8,11H2,1-2H3,(H,29,31)
• InChIKey: PWWPMOOIQOLLPM-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-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Log P: 3.672289
• 摩尔折射率: 109.3886 cm^3
• 极化性: 41.636105 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
• Acid pKa: 14.138623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6722589
• LogD (pH = 7.4): 3.6722884

Provided by Chembridge

• Log P: 3.6
• LOG S: -7.81
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1