N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 423391
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: n1c(c(oc1C)C)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nc(oc1C)C
• InChI: InChI=1S/C21H21FN2O2/c1-14-20(24-15(2)26-14)13-23-21(25)12-19(16-6-4-3-5-7-16)17-8-10-18(22)11-9-17/h3-11,19H,12-13H2,1-2H3,(H,23,25)
• InChIKey: OMEWOLFEDPCNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(dimethyl-1,3-oxazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide
• 别名: N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-3-(4-fluorophenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.392132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1062489
• LogD (pH = 7.4): 3.106283
• Log P: 3.1062837
• 摩尔折射率: 97.9357 cm^3
• 极化性: 37.250786 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6