N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 501350
• 分子式: C19H17ClN2O4
• 平均质量: 372.80228
• 单一同位素质量: 372.08768471
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN2O4/c1-24-15-6-8-16(9-7-15)25-12-18-22-17(11-26-18)19(23)21-10-13-2-4-14(20)5-3-13/h2-9,11H,10,12H2,1H3,(H,21,23)
• InChIKey: JJNBMOHJZVMREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(4-chlorobenzyl)-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.182645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1861186
• LogD (pH = 7.4): 3.1861124
• Log P: 3.1861186
• 摩尔折射率: 96.6539 cm^3
• 极化性: 37.12276 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: 4.09
• LOG S: -4.83
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6