5-(4-acetylphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 588677
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1nocc1
• InChI: InChI=1S/C18H17N3O5/c1-12(22)13-3-5-15(6-4-13)24-11-16-9-17(20-26-16)18(23)21(2)10-14-7-8-25-19-14/h3-9H,10-11H2,1-2H3
• InChIKey: LHOKJDCPVAWXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-(3-isoxazolylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2365748
• LogD (pH = 7.4): 1.2365749
• Log P: 1.2365749
• 摩尔折射率: 92.8883 cm^3
• 极化性: 34.36402 Å^3
• 极化表面积: 98.67 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: 7
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.49
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 7