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

• ChemBase编号: 791507
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-9-10-19(13-17(16)2)26-15-20-14-21(23-27-20)22(25)24(3)12-11-18-7-5-4-6-8-18/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: QJTNZRLPKZSMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.548414
• LogD (pH = 7.4): 4.548414
• Log P: 4.548414
• 摩尔折射率: 106.4031 cm^3
• 极化性: 39.90671 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: 3.84
• LOG S: -5.21
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7