N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 418845
• 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)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H24N4O3S/c1-20(2,3)18-9-13(22-23-18)11-21-19(25)15-10-14(27-24-15)12-26-16-7-5-6-8-17(16)28-4/h5-10H,11-12H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: SIQNKPGQPLTOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.010091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4880471
• LogD (pH = 7.4): 3.4881535
• Log P: 3.4881644
• 摩尔折射率: 111.1365 cm^3
• 极化性: 41.70301 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -6.19
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7