5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 507361
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCC(=C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NCC(=C)C
• InChI: InChI=1S/C17H19ClN2O3/c1-10(2)8-19-17(21)15-7-14(23-20-15)9-22-13-5-11(3)16(18)12(4)6-13/h5-7H,1,8-9H2,2-4H3,(H,19,21)
• InChIKey: AHKXKCZOIVULEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methyl-2-propen-1-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.184005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8902593
• LogD (pH = 7.4): 3.890253
• Log P: 3.8902595
• 摩尔折射率: 90.3883 cm^3
• 极化性: 33.81479 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: 4.36
• LOG S: -5.63
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6