5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 503100
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H23N3O4/c1-14-7-8-19(20(10-14)26-4)27-13-16-11-17(23-28-16)21(25)24(3)12-18-15(2)6-5-9-22-18/h5-11H,12-13H2,1-4H3
• InChIKey: FAECRUPLLUJRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9088392
• LogD (pH = 7.4): 2.9651103
• Log P: 2.965881
• 摩尔折射率: 105.4322 cm^3
• 极化性: 39.709553 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.44
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7