2-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 792722
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O3/c1-22-10-6-5-7-14(22)11-23(2)19(24)16-12-26-18(21-16)13-25-17-9-4-3-8-15(17)20/h3-4,8-9,12,14H,5-7,10-11,13H2,1-2H3
• InChIKey: HBXVMEAAKFRHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(1-methyl-2-piperidinyl)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): -0.1952185
• LogD (pH = 7.4): 1.5728776
• Log P: 2.310428
• 摩尔折射率: 95.7177 cm^3
• 极化性: 36.501915 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.31
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6