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

• ChemBase编号: 719109
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC1CCCC1
• InChI: InChI=1S/C18H20N2O4/c1-12(21)13-6-8-15(9-7-13)23-11-16-10-17(20-24-16)18(22)19-14-4-2-3-5-14/h6-10,14H,2-5,11H2,1H3,(H,19,22)
• InChIKey: QAQLPZACGQLTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1971102
• LogD (pH = 7.4): 2.1971054
• Log P: 2.1971102
• 摩尔折射率: 88.8724 cm^3
• 极化性: 33.515003 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.61
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6