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

• ChemBase编号: 354920
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C21H18FN3O3/c1-27-18-7-6-14(11-17(18)22)21(26)25-12-15-10-13-4-2-5-16(19(13)28-15)20-23-8-3-9-24-20/h2-9,11,15H,10,12H2,1H3,(H,25,26)
• InChIKey: HCWSCXCVQBPRGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.053435
• LogD (pH = 7.4): 3.0534494
• Log P: 3.0534496
• 摩尔折射率: 112.3201 cm^3
• 极化性: 38.904564 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4