5-(3-acetylphenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 555477
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CC1CCCCO1
• InChI: InChI=1S/C20H24N2O5/c1-14(23)15-6-5-8-16(10-15)26-13-18-11-19(21-27-18)20(24)22(2)12-17-7-3-4-9-25-17/h5-6,8,10-11,17H,3-4,7,9,12-13H2,1-2H3
• InChIKey: PPNQSPKOFQORHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 1.9292421
• LogD (pH = 7.4): 1.9292421
• Log P: 1.9292421
• 摩尔折射率: 100.2116 cm^3
• 极化性: 37.905956 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.21
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7