2-(2,5-dimethoxyphenyl)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide

• ChemBase编号: 653724
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1=C(CC(O1)CNC(=O)Cc1c(ccc(c1)OC)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)NCC1ON=C(C1)Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C21H23FN2O4/c1-26-18-7-8-20(27-2)15(10-18)11-21(25)23-13-19-12-17(24-28-19)9-14-3-5-16(22)6-4-14/h3-8,10,19H,9,11-13H2,1-2H3,(H,23,25)
• InChIKey: QPVUGONXYLVDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.866237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0084095
• LogD (pH = 7.4): 3.0097144
• Log P: 3.009731
• 摩尔折射率: 102.2895 cm^3
• 极化性: 39.436504 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 6