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

• ChemBase编号: 826973
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCC1CNCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCC1CNCC1
• InChI: InChI=1S/C18H21N3O4/c1-12(22)14-2-4-15(5-3-14)24-11-16-8-17(21-25-16)18(23)20-10-13-6-7-19-9-13/h2-5,8,13,19H,6-7,9-11H2,1H3,(H,20,23)
• InChIKey: RJJZTZRZOIOCKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6965797
• LogD (pH = 7.4): -2.5813253
• Log P: 0.29892412
• 摩尔折射率: 92.7338 cm^3
• 极化性: 35.04449 Å^3
• 极化表面积: 93.46 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: 2
• Log P: -0.06
• LOG S: -2.96
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7