5-(2,6-dimethylphenoxymethyl)-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 486406
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NC1COCC1
• InChI: InChI=1S/C17H20N2O4/c1-11-4-3-5-12(2)16(11)22-10-14-8-15(19-23-14)17(20)18-13-6-7-21-9-13/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,20)
• InChIKey: ZDRZXOHVSQKQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-(oxolan-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(tetrahydro-3-furanyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化性: 32.168507 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• LogD (pH = 5.5): 2.2128298
• LogD (pH = 7.4): 2.2128248
• Log P: 2.21283
• 摩尔折射率: 85.7489 cm^3
• Acid pKa: 12.274084
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.14
• 质子受体: 5