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

• ChemBase编号: 366448
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1coc(n1)COc1ccccc1F)C)C
• InChI: InChI=1S/C16H20FN3O3/c1-19(2)8-9-20(3)16(21)13-10-23-15(18-13)11-22-14-7-5-4-6-12(14)17/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: VIOPOQPFGHEHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(2-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(2-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: 31.726076 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: -0.21
• LOG S: -2.67
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7