5-(3-acetylphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 365505
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H24N4O4/c1-14(2)25(12-16-10-22-24(4)11-16)21(27)20-9-19(29-23-20)13-28-18-7-5-6-17(8-18)15(3)26/h5-11,14H,12-13H2,1-4H3
• InChIKey: FOCMBVFTOFCEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9917203
• LogD (pH = 7.4): 1.9917996
• Log P: 1.9918007
• 摩尔折射率: 120.0393 cm^3
• 极化性: 40.568085 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7