2-(dimethyl-1,2-oxazol-4-yl)-N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 755954
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(cc(cc2c2cnccc2)F)C1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H20FN3O3/c1-12-18(13(2)28-25-12)9-20(26)24-11-17-7-15-6-16(22)8-19(21(15)27-17)14-4-3-5-23-10-14/h3-6,8,10,17H,7,9,11H2,1-2H3,(H,24,26)
• InChIKey: OFZMJFVJAJVEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.304016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9976236
• LogD (pH = 7.4): 2.0386097
• Log P: 2.0391645
• 摩尔折射率: 101.9954 cm^3
• 极化性: 39.50867 Å^3
• 极化表面积: 77.25 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: 2.03
• LOG S: -5.59
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5