2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 639339
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)CCN1CCCCC1
• InChI: InChI=1S/C19H23F2N3O3/c1-23(10-11-24-8-3-2-4-9-24)19(25)15-12-27-17(22-15)13-26-16-7-5-6-14(20)18(16)21/h5-7,12H,2-4,8-11,13H2,1H3
• InChIKey: ORPPGVAZHORNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[2-(1-piperidinyl)ethyl]-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): -0.10191202
• LogD (pH = 7.4): 1.6652162
• Log P: 2.3933628
• 摩尔折射率: 96.2639 cm^3
• 极化性: 36.24905 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: 2.42
• LOG S: -1.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7