N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 567726
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C20H24N4O3S/c1-14-11-15(2)24(22-14)10-6-9-21-20(25)17-12-16(27-23-17)13-26-18-7-4-5-8-19(18)28-3/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,21,25)
• InChIKey: KGFVVAPZLVBBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5303907
• LogD (pH = 7.4): 2.533405
• Log P: 2.5334501
• 摩尔折射率: 122.4143 cm^3
• 极化性: 41.628387 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 2.68
• LOG S: -6.72
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8