N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 492722
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)16-9-13(22-23-16)10-20-18(24)15-11-26-17(21-15)12-25-14-7-5-4-6-8-14/h4-9,11H,10,12H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: PTCVKCHNXXYOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.88
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 97.0945 cm^3
• 极化性: 36.81068 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.042349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5903413
• LogD (pH = 7.4): 2.5904484
• Log P: 2.5904586