5-(3-acetylphenoxymethyl)-N-[2-(diethylamino)ethyl]-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 607973
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CCN(CC)CC
• InChI: InChI=1S/C21H29N3O4/c1-5-23(6-2)11-12-24(7-3)21(26)20-14-19(28-22-20)15-27-18-10-8-9-17(13-18)16(4)25/h8-10,13-14H,5-7,11-12,15H2,1-4H3
• InChIKey: MUQCMBXMCZNKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0520234
• LogD (pH = 7.4): 0.535482
• Log P: 2.1551528
• 摩尔折射率: 109.6208 cm^3
• 极化性: 41.270756 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7