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

• ChemBase编号: 388819
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H18N2O4/c1-23-15-8-5-9-16(10-15)24-13-17-11-18(21-25-17)19(22)20-12-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,20,22)
• InChIKey: XIHRWNLHFONZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.156793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8515627
• LogD (pH = 7.4): 2.851556
• Log P: 2.8515627
• 摩尔折射率: 93.1322 cm^3
• 极化性: 35.2273 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.51
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6