N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(4-fluorophenyl)-3-phenylpropanamide

• ChemBase编号: 634849
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1oc(c(c1C)CCCNC(=O)CC(c1ccc(cc1)F)c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCCc1c(C)onc1C
• InChI: InChI=1S/C23H25FN2O2/c1-16-21(17(2)28-26-16)9-6-14-25-23(27)15-22(18-7-4-3-5-8-18)19-10-12-20(24)13-11-19/h3-5,7-8,10-13,22H,6,9,14-15H2,1-2H3,(H,25,27)
• InChIKey: ANUADLBWLINLGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.859372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1889467
• LogD (pH = 7.4): 4.1890006
• Log P: 4.189001
• 摩尔折射率: 108.6973 cm^3
• 极化性: 40.929157 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.76
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 8