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

• ChemBase编号: 741221
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC1CNCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NCC1CNCC1
• InChI: InChI=1S/C18H21N3O4/c1-12(22)14-3-2-4-15(7-14)24-11-16-8-17(21-25-16)18(23)20-10-13-5-6-19-9-13/h2-4,7-8,13,19H,5-6,9-11H2,1H3,(H,20,23)
• InChIKey: JRWKFAUGXAKQAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6965797
• LogD (pH = 7.4): -2.5813253
• Log P: 0.29889888
• 摩尔折射率: 92.7338 cm^3
• 极化性: 35.045067 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: 0.04
• LOG S: -3.05
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7