4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylmorpholine-2-carboxamide

• ChemBase编号: 440252
• 分子式: C18H20FN3O5
• 平均质量: 377.3669032
• 单一同位素质量: 377.13869898
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(C(=O)N(C)C)OCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCOC(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H20FN3O5/c1-21(2)18(24)15-9-22(6-7-25-15)17(23)14-10-27-16(20-14)11-26-13-5-3-4-12(19)8-13/h3-5,8,10,15H,6-7,9,11H2,1-2H3
• InChIKey: HZMQPRLFPGOHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylmorpholine-2-carboxamide
• IUPAC传统名: 4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylmorpholine-2-carboxamide
• 别名: 4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N,N-dimethylmorpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.68306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49349886
• LogD (pH = 7.4): 0.49349886
• Log P: 0.49349886
• 摩尔折射率: 92.4064 cm^3
• 极化性: 35.18436 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.93
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5