N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 634500
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1n(c(c(c1C)CCC(=O)NCCOc1nonc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H21N5O3/c1-9-12(11(3)19(4)16-9)5-6-13(20)15-7-8-21-14-10(2)17-22-18-14/h5-8H2,1-4H3,(H,15,20)
• InChIKey: CFXGWSZGIGQSQA-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.781307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18729037
• LogD (pH = 7.4): 0.18977852
• Log P: 0.18981035
• 摩尔折射率: 93.1579 cm^3
• 极化性: 30.094997 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.03
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7