3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N,N-diethylpropanamide

• ChemBase编号: 837111
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N(CC)CC
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)N(CC)CC)OC
• InChI: InChI=1S/C18H25N3O4/c1-5-21(6-2)18(22)10-9-16-19-20-17(25-16)12-13-11-14(23-3)7-8-15(13)24-4/h7-8,11H,5-6,9-10,12H2,1-4H3
• InChIKey: HDNSBJHMWLKNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N,N-diethylpropanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N,N-diethylpropanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N,N-diethylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89870036
• LogD (pH = 7.4): 0.8987005
• Log P: 0.8987005
• 摩尔折射率: 95.5194 cm^3
• 极化性: 35.961872 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.72
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5