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

• ChemBase编号: 352698
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1=C(CC(O1)CNC(=O)c1cc(c(cc1)C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H21FN2O2/c1-13-3-6-16(9-14(13)2)20(24)22-12-19-11-18(23-25-19)10-15-4-7-17(21)8-5-15/h3-9,19H,10-12H2,1-2H3,(H,22,24)
• InChIKey: WQIFTECQDHDITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.368929
• LogD (pH = 7.4): 4.371715
• Log P: 4.371751
• 摩尔折射率: 95.3941 cm^3
• 极化性: 35.84031 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.97
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5