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

• ChemBase编号: 825671
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C21H22N2O3/c1-15-9-10-16(2)20(11-15)25-14-18-12-19(22-26-18)21(24)23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: HWCHAKCEJQCMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(2,5-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-[(2,5-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): 4.2597528
• LogD (pH = 7.4): 4.2597528
• Log P: 4.2597528
• 摩尔折射率: 101.6481 cm^3
• 极化性: 38.064877 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: 3.98
• LOG S: -5.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6