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

• ChemBase编号: 346455
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C16H18N2O3/c1-4-8-17-16(19)14-9-13(21-18-14)10-20-15-11(2)6-5-7-12(15)3/h4-7,9H,1,8,10H2,2-3H3,(H,17,19)
• InChIKey: XAZXENOZDODDDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.187043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0428534
• LogD (pH = 7.4): 3.0428472
• Log P: 3.0428536
• 摩尔折射率: 81.3015 cm^3
• 极化性: 30.087349 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: 3.11
• LOG S: -4.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6