N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 430708
• 分子式: C13H14ClN3O3
• 平均质量: 295.72156
• 单一同位素质量: 295.072369
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)nonc1
• Canonical SMILES: CCN(C(=O)c1nonc1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C13H14ClN3O3/c1-3-17(13(18)11-7-15-20-16-11)8-9-6-10(14)4-5-12(9)19-2/h4-7H,3,8H2,1-2H3
• InChIKey: FVOHOPMFFGWFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7735883
• LogD (pH = 7.4): 1.7735883
• Log P: 1.7735883
• 摩尔折射率: 75.5576 cm^3
• 极化性: 27.902863 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.09
• LOG S: -3.99
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5