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

• ChemBase编号: 331809
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCC1Oc2c(C1)cc(cc2F)c1cccnc1
• InChI: InChI=1S/C22H19FN2O3/c23-20-11-16(15-5-4-8-24-12-15)9-17-10-19(28-22(17)20)13-25-21(26)14-27-18-6-2-1-3-7-18/h1-9,11-12,19H,10,13-14H2,(H,25,26)
• InChIKey: KKSAICOIGMGZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9673598
• LogD (pH = 7.4): 3.0254443
• Log P: 3.0262513
• 摩尔折射率: 102.0524 cm^3
• 极化性: 40.65516 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: 3.79
• LOG S: -4.95
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6