2-(4-methoxyphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole

• ChemBase编号: 816934
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: c1(C(=O)N2OCCC2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCCO1
• InChI: InChI=1S/C15H16N2O5/c1-19-11-3-5-12(6-4-11)20-10-14-16-13(9-21-14)15(18)17-7-2-8-22-17/h3-6,9H,2,7-8,10H2,1H3
• InChIKey: BNBWPQPJKKMZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole
• 别名: 2-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)isoxazolidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1208147
• LogD (pH = 7.4): 1.1208147
• Log P: 1.1208147
• 摩尔折射率: 76.3798 cm^3
• 极化性: 29.367949 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.54
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4