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

• ChemBase编号: 376698
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1c(C)cccc1C)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-14-6-4-7-15(2)20(14)26-13-18-11-19(24-27-18)21(25)23-16(3)10-17-8-5-9-22-12-17/h4-9,11-12,16H,10,13H2,1-3H3,(H,23,25)
• InChIKey: ZUTGYSBQZAQLDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4330926
• LogD (pH = 7.4): 3.5223358
• Log P: 3.5236406
• 摩尔折射率: 103.7683 cm^3
• 极化性: 39.016636 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7