N-[2-(dimethylamino)ethyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 358976
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1coc(n1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C16H20FN3O3/c1-19(2)7-8-20(3)16(21)14-10-23-15(18-14)11-22-13-6-4-5-12(17)9-13/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: HFBGQBXCFBCXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4543678
• LogD (pH = 7.4): 0.3009486
• Log P: 1.4002947
• 摩尔折射率: 83.9055 cm^3
• 极化性: 31.725752 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.76
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7