2,3,5,6-tetramethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

• ChemBase编号: 759390
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nonc1C)OCCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H21N3O3/c1-9-8-10(2)12(4)14(11(9)3)15(20)17-6-7-21-16-13(5)18-22-19-16/h8H,6-7H2,1-5H3,(H,17,20)
• InChIKey: SZAFEJIKUWOZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.743388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.05997
• LogD (pH = 7.4): 3.0599704
• Log P: 3.0599704
• 摩尔折射率: 86.0257 cm^3
• 极化性: 31.091661 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: 3.5
• LOG S: -4.4
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5