N-(3-cyclopentylpropyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 605341
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CCCC1CCCC1
• InChI: InChI=1S/C20H24F2N2O3/c1-24(11-5-8-14-6-2-3-7-14)20(25)18-12-15(27-23-18)13-26-19-16(21)9-4-10-17(19)22/h4,9-10,12,14H,2-3,5-8,11,13H2,1H3
• InChIKey: KSZMKVPRWBRKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-5-(2,6-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-5-[(2,6-difluorophenoxy)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): 4.274739
• LogD (pH = 7.4): 4.274739
• Log P: 4.274739
• 摩尔折射率: 97.8089 cm^3
• 极化性: 36.550785 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8