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

• ChemBase编号: 646220
• 分子式: C21H20F2N2O4
• 平均质量: 402.3913064
• 单一同位素质量: 402.13911357
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H20F2N2O4/c1-14-3-6-16(7-4-14)27-10-9-25(2)21(26)19-12-17(29-24-19)13-28-20-8-5-15(22)11-18(20)23/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: CRYPNMJZDYDOEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9513118
• LogD (pH = 7.4): 3.9513118
• Log P: 3.9513118
• 摩尔折射率: 102.9793 cm^3
• 极化性: 38.27905 Å^3
• 极化表面积: 64.8 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: 3.82
• LOG S: -5.48
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8