5-(3,4-difluorophenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 494396
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CCN1CCCC1
• InChI: InChI=1S/C19H23F2N3O3/c1-2-24(10-9-23-7-3-4-8-23)19(25)18-12-15(27-22-18)13-26-14-5-6-16(20)17(21)11-14/h5-6,11-12H,2-4,7-10,13H2,1H3
• InChIKey: PTEXPLNRVYIXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06993162
• LogD (pH = 7.4): 1.7041844
• Log P: 2.5750906
• 摩尔折射率: 97.6946 cm^3
• 极化性: 36.25267 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7