N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase编号: 862183
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(onc1COC)c1c(c(NC(=O)C(C)(C)C)ccc1)C
• Canonical SMILES: COCc1noc(n1)c1cccc(c1C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-10-11(14-18-13(9-21-5)19-22-14)7-6-8-12(10)17-15(20)16(2,3)4/h6-8H,9H2,1-5H3,(H,17,20)
• InChIKey: UTVHDZMMIIUDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide
• 别名: N-{3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.735964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7328744
• LogD (pH = 7.4): 3.7328744
• Log P: 3.7328744
• 摩尔折射率: 96.4601 cm^3
• 极化性: 32.26685 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5