5-(3-methoxyphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 377328
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C21H22N2O4/c1-15(16-7-4-3-5-8-16)13-22-21(24)20-12-19(27-23-20)14-26-18-10-6-9-17(11-18)25-2/h3-12,15H,13-14H2,1-2H3,(H,22,24)
• InChIKey: IZDWKZQMFOYGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(2-phenylpropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.173323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5051966
• LogD (pH = 7.4): 3.5051904
• Log P: 3.5051968
• 摩尔折射率: 102.3588 cm^3
• 极化性: 38.904312 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.19
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7