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

• ChemBase编号: 754515
• 分子式: C22H18F3N3O2
• 平均质量: 413.3924296
• 单一同位素质量: 413.13511149
• SMILES: C(c1cc(CC(=O)NCC2Oc3c(cc(c4nccnc4)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C22H18F3N3O2/c23-22(24,25)17-3-1-2-14(8-17)9-21(29)28-12-18-11-16-10-15(4-5-20(16)30-18)19-13-26-6-7-27-19/h1-8,10,13,18H,9,11-12H2,(H,28,29)
• InChIKey: PMVTUORANDBTDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2470057
• LogD (pH = 7.4): 3.247012
• Log P: 3.2470121
• 摩尔折射率: 104.0406 cm^3
• 极化性: 40.403725 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: 3.55
• LOG S: -6.3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5