N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide

• ChemBase编号: 794983
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c12c(cc(cc2F)c2ncccc2)CC(O1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCC1Cc2c(O1)c(F)cc(c2)c1ccccn1
• InChI: InChI=1S/C22H19FN2O3/c23-19-12-15(20-8-4-5-9-24-20)10-16-11-18(28-22(16)19)13-25-21(26)14-27-17-6-2-1-3-7-17/h1-10,12,18H,11,13-14H2,(H,25,26)
• InChIKey: WGQMWYFBPXZANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide
• IUPAC传统名: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide
• 别名: N-{[7-fluoro-5-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.359601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.379987
• LogD (pH = 7.4): 3.4116807
• Log P: 3.4121017
• 摩尔折射率: 101.6804 cm^3
• 极化性: 40.656948 Å^3
• 极化表面积: 60.45 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: 4.0
• LOG S: -5.22
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6