5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 365258
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1noc(c1)COc1c(C)cccc1C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-6-5-7-13(2)18(12)24-11-16-9-17(21-26-16)19(23)22(4)10-15-8-14(3)20-25-15/h5-9H,10-11H2,1-4H3
• InChIKey: JXLNWQNBDNMUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6756651
• LogD (pH = 7.4): 2.6756694
• Log P: 2.6756694
• 摩尔折射率: 97.5591 cm^3
• 极化性: 35.868275 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.05
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6