2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 351112
• 分子式: C20H14F3N3O2
• 平均质量: 385.3392696
• 单一同位素质量: 385.10381136
• SMILES: c1(C(=O)NCC2Oc3c(c4ncccn4)cccc3C2)c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(c1cc(F)c(cc1F)F)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C20H14F3N3O2/c21-15-9-17(23)16(22)8-14(15)20(27)26-10-12-7-11-3-1-4-13(18(11)28-12)19-24-5-2-6-25-19/h1-6,8-9,12H,7,10H2,(H,26,27)
• InChIKey: YBUBWWOROVLPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,4,5-trifluoro-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.488816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5434608
• LogD (pH = 7.4): 3.5434716
• Log P: 3.543475
• 摩尔折射率: 106.2897 cm^3
• 极化性: 35.82768 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4