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

• ChemBase编号: 326437
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C21H22ClN3O3/c1-4-18(15-5-7-23-8-6-15)24-21(26)19-11-17(28-25-19)12-27-16-9-13(2)20(22)14(3)10-16/h5-11,18H,4,12H2,1-3H3,(H,24,26)
• InChIKey: LINYMUYRMXQSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2533455
• LogD (pH = 7.4): 4.3599453
• Log P: 4.3615465
• 摩尔折射率: 108.3421 cm^3
• 极化性: 40.89728 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: 4.49
• LOG S: -5.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6