N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 699415
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C21H20FN3O3/c1-2-3-14-11-19(25-28-14)21(26)24-12-15-10-17-18(22)5-4-16(20(17)27-15)13-6-8-23-9-7-13/h4-9,11,15H,2-3,10,12H2,1H3,(H,24,26)
• InChIKey: GPRVPQRLLSSGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2225003
• LogD (pH = 7.4): 3.2797718
• Log P: 3.2805703
• 摩尔折射率: 102.1055 cm^3
• 极化性: 39.381973 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4