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

• ChemBase编号: 476189
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)8-9-21(5)19(22)18-11-17(24-20-18)12-23-16-7-6-14(3)15(4)10-16/h6-7,10-11,13H,8-9,12H2,1-5H3
• InChIKey: ZTNNVUXYFXPRLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.146198
• LogD (pH = 7.4): 4.146198
• Log P: 4.146198
• 摩尔折射率: 95.4577 cm^3
• 极化性: 35.843056 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.72
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6