5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 627189
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(C)cccc1C)C(c1ccncn1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-6-5-7-14(2)19(13)26-11-16-10-18(23-27-16)20(25)24(4)15(3)17-8-9-21-12-22-17/h5-10,12,15H,11H2,1-4H3
• InChIKey: XYOGMKINUPHAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-(1-pyrimidin-4-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9864564
• LogD (pH = 7.4): 2.9864783
• Log P: 2.9864786
• 摩尔折射率: 102.2841 cm^3
• 极化性: 38.141464 Å^3
• 极化表面积: 81.35 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: 0.36
• LOG S: -2.18
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6