5-(3-acetylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 762316
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CC
• InChI: InChI=1S/C18H22N2O5/c1-4-14(10-23-3)19-18(22)17-9-16(25-20-17)11-24-15-7-5-6-13(8-15)12(2)21/h5-9,14H,4,10-11H2,1-3H3,(H,19,22)
• InChIKey: BXYNKRBAGDTYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(1-methoxybutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[1-(methoxymethyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.275104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7345302
• LogD (pH = 7.4): 1.7345252
• Log P: 1.7345303
• 摩尔折射率: 92.4455 cm^3
• 极化性: 34.95817 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7