2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 403458
• 分子式: C20H18ClFN2O3
• 平均质量: 388.8199232
• 单一同位素质量: 388.09899835
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1coc(n1)COc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C20H18ClFN2O3/c1-13-3-5-14(6-4-13)10-24(2)20(25)17-11-27-19(23-17)12-26-18-8-7-15(22)9-16(18)21/h3-9,11H,10,12H2,1-2H3
• InChIKey: RDNYWKDIGZEERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(4-methylbenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2235894
• LogD (pH = 7.4): 4.2235894
• Log P: 4.2235894
• 摩尔折射率: 100.345 cm^3
• 极化性: 37.92304 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6