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

• ChemBase编号: 541050
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N(C2CCCCC2)C)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C1CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-14-9-10-17(11-15(14)2)24-13-18-12-19(21-25-18)20(23)22(3)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3
• InChIKey: WYWZUAUTEWSSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclohexyl-5-[(3,4-dimethylphenoxy)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): 4.3345504
• LogD (pH = 7.4): 4.3345504
• Log P: 4.3345504
• 摩尔折射率: 98.0497 cm^3
• 极化性: 36.957584 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.12
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5