2-(3-methoxyphenoxymethyl)-N-methyl-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 453158
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C17H22N2O4/c1-12(2)9-19(3)17(20)15-10-23-16(18-15)11-22-14-7-5-6-13(8-14)21-4/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: NMNOVWZFBGQUJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3255801
• LogD (pH = 7.4): 2.3255801
• Log P: 2.3255801
• 摩尔折射率: 85.8774 cm^3
• 极化性: 33.013092 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.92
• LOG S: -1.84
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5