5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 350036
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CCOc1ccccc1
• InChI: InChI=1S/C22H23ClN2O4/c1-15-11-18(12-16(2)21(15)23)28-14-19-13-20(24-29-19)22(26)25(3)9-10-27-17-7-5-4-6-8-17/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: ZLUYMEFIZDIHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-(2-phenoxyethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.783374
• LogD (pH = 7.4): 4.783374
• Log P: 4.783374
• 摩尔折射率: 112.3925 cm^3
• 极化性: 42.478294 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: 4.9
• LOG S: -5.81
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8