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

• ChemBase编号: 726731
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: C(c1cc(CC(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H22F3N3O2/c1-14-12-28-15(2)23(30-14)17-6-7-21-18(10-17)11-20(32-21)13-29-22(31)9-16-4-3-5-19(8-16)24(25,26)27/h3-8,10,12,20H,9,11,13H2,1-2H3,(H,29,31)
• InChIKey: RHHFRTJBWUJCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.764231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5097187
• LogD (pH = 7.4): 3.5097518
• Log P: 3.5097525
• 摩尔折射率: 113.2236 cm^3
• 极化性: 43.917675 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -7.44
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5