2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase编号: 755749
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nnc(o1)CC)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCN(C(=O)C(Oc1cc(C)ccc1C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H25N3O3/c1-6-16-19-20-17(24-16)11-21(7-2)18(22)14(5)23-15-10-12(3)8-9-13(15)4/h8-10,14H,6-7,11H2,1-5H3
• InChIKey: POPKFOJQPAEHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 17.213741
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4890623
• LogD (pH = 7.4): 2.4890623
• Log P: 2.4890623
• 摩尔折射率: 93.4791 cm^3
• 极化性: 35.114216 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7