2-(2-methoxy-4-methylphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole

• ChemBase编号: 694429
• 分子式: C16H18N2O5
• 平均质量: 318.32452
• 单一同位素质量: 318.12157169
• SMILES: c1(C(=O)N2OCCC2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCO1
• InChI: InChI=1S/C16H18N2O5/c1-11-4-5-13(14(8-11)20-2)21-10-15-17-12(9-22-15)16(19)18-6-3-7-23-18/h4-5,8-9H,3,6-7,10H2,1-2H3
• InChIKey: CMUNKTDDIMQTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazole
• 别名: 2-({2-[(2-methoxy-4-methylphenoxy)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): 1.6342361
• LogD (pH = 7.4): 1.6342361
• Log P: 1.6342361
• 摩尔折射率: 81.421 cm^3
• 极化性: 31.12312 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: 1.33
• LOG S: -2.25
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4