2,3,6-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 386564
• 分子式: C21H15F3N2O2
• 平均质量: 384.3512096
• 单一同位素质量: 384.10856239
• SMILES: c1(C(=O)NCC2Oc3c(c4ccncc4)cccc3C2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(c1c(F)ccc(c1F)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H15F3N2O2/c22-16-4-5-17(23)19(24)18(16)21(27)26-11-14-10-13-2-1-3-15(20(13)28-14)12-6-8-25-9-7-12/h1-9,14H,10-11H2,(H,26,27)
• InChIKey: OFFZGCYADKUESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,3,6-trifluoro-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.14898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.596499
• LogD (pH = 7.4): 3.6481462
• Log P: 3.648926
• 摩尔折射率: 97.1936 cm^3
• 极化性: 37.302242 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.51
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4