5-(2-methoxy-4-methylphenoxymethyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 618038
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC1CCOCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC1CCOCC1
• InChI: InChI=1S/C18H22N2O5/c1-12-3-4-16(17(9-12)22-2)24-11-14-10-15(20-25-14)18(21)19-13-5-7-23-8-6-13/h3-4,9-10,13H,5-8,11H2,1-2H3,(H,19,21)
• InChIKey: BFHBPJSVTOPTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6016971
• LogD (pH = 7.4): 1.6016922
• Log P: 1.6016971
• 摩尔折射率: 92.0363 cm^3
• 极化性: 34.786076 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.9
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5