5-(3,4-dimethylphenoxymethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 473696
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(c(c1)C)C)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(9-15(14)2)26-13-19-11-20(24-27-19)21(25)23-16(3)10-17-5-4-8-22-12-17/h4-9,11-12,16H,10,13H2,1-3H3,(H,23,25)
• InChIKey: ILNRIWOUUIGJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301166
• 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: 39.01425 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: 3.19
• LOG S: -5.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7