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

• ChemBase编号: 490372
• 分子式: C23H20F3N3O2
• 平均质量: 427.4190096
• 单一同位素质量: 427.15076156
• SMILES: C(c1cc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H20F3N3O2/c1-13-11-27-14(2)21(29-13)15-6-7-20-17(8-15)10-19(31-20)12-28-22(30)16-4-3-5-18(9-16)23(24,25)26/h3-9,11,19H,10,12H2,1-2H3,(H,28,30)
• InChIKey: IPDDRVKGOYZSBN-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}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.55457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5295532
• LogD (pH = 7.4): 3.5295866
• Log P: 3.529587
• 摩尔折射率: 109.1722 cm^3
• 极化性: 41.879364 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: 4.61
• LOG S: -7.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4