5-(2,6-difluorophenoxymethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 475523
• 分子式: C24H24F2N2O3
• 平均质量: 426.4557664
• 单一同位素质量: 426.17549908
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C24H24F2N2O3/c1-23(2)14-24(23,16-8-5-4-6-9-16)15-28(3)22(29)20-12-17(31-27-20)13-30-21-18(25)10-7-11-19(21)26/h4-12H,13-15H2,1-3H3
• InChIKey: QJUJSRUUZCQPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6732893
• LogD (pH = 7.4): 4.6732893
• Log P: 4.6732893
• 摩尔折射率: 112.8447 cm^3
• 极化性: 42.399532 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.76
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7