N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 685170
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(ncoc1C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C13H20N2O3/c1-3-17-8-13(5-4-6-13)7-14-12(16)11-10(2)18-9-15-11/h9H,3-8H2,1-2H3,(H,14,16)
• InChIKey: IUQZOFREGGFAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89717525
• LogD (pH = 7.4): 0.89717525
• Log P: 0.8971753
• 摩尔折射率: 67.7358 cm^3
• 极化性: 25.663054 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.63
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6