5-(2,6-difluorophenoxymethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 406506
• 分子式: C23H23F2N3O3
• 平均质量: 427.4438264
• 单一同位素质量: 427.17074805
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H23F2N3O3/c24-19-7-4-8-20(25)22(19)30-15-18-13-21(27-31-18)23(29)26-10-12-28-11-9-17(14-28)16-5-2-1-3-6-16/h1-8,13,17H,9-12,14-15H2,(H,26,29)
• InChIKey: JNPLFWUUTSBIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9431939
• LogD (pH = 7.4): 2.7146375
• Log P: 3.4933836
• 摩尔折射率: 112.6159 cm^3
• 极化性: 42.026203 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 4.02
• LOG S: -5.74
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8