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

• ChemBase编号: 452352
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1noc(c1)COc1cccc(c1)OC)CC
• InChI: InChI=1S/C17H22N2O5/c1-4-12(10-21-2)18-17(20)16-9-15(24-19-16)11-23-14-7-5-6-13(8-14)22-3/h5-9,12H,4,10-11H2,1-3H3,(H,18,20)
• InChIKey: CATKQIARUPLTSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.275195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0192115
• LogD (pH = 7.4): 2.0192063
• Log P: 2.0192115
• 摩尔折射率: 88.5059 cm^3
• 极化性: 33.742702 Å^3

Provided by Chembridge

• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.21