5-(2,6-dimethylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 438066
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1noc(c1)COc1c(C)cccc1C)C
• InChI: InChI=1S/C21H21FN2O3/c1-14-5-4-6-15(2)20(14)26-13-18-11-19(23-27-18)21(25)24(3)12-16-7-9-17(22)10-8-16/h4-11H,12-13H2,1-3H3
• InChIKey: VVJUHZOFAHYUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(4-fluorobenzyl)-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): 4.402455
• LogD (pH = 7.4): 4.402455
• Log P: 4.402455
• 摩尔折射率: 101.8645 cm^3
• 极化性: 37.74945 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: 4.12
• LOG S: -5.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6