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

• ChemBase编号: 849021
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(nonc1C)OCCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N3O4/c1-11(2)10-22-14-6-4-5-13(9-14)15(20)17-7-8-21-16-12(3)18-23-19-16/h4-6,9H,1,7-8,10H2,2-3H3,(H,17,20)
• InChIKey: AUXHJJCFAIUFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.568545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8232244
• LogD (pH = 7.4): 1.8232245
• Log P: 1.8232245
• 摩尔折射率: 85.7688 cm^3
• 极化性: 31.851662 Å^3

Provided by Chembridge

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.59