N-(3-cyclopentylpropyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 534745
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C20H24F2N2O3/c1-24(10-4-7-14-5-2-3-6-14)20(25)18-12-16(27-23-18)13-26-19-9-8-15(21)11-17(19)22/h8-9,11-12,14H,2-7,10,13H2,1H3
• InChIKey: HKIJOXXCFDEUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-5-(2,4-difluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-5-[(2,4-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: 36.55029 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: 4.21
• LOG S: -5.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8