N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 864206
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1noc(c1COC)C)C
• InChI: InChI=1S/C15H22N4O3/c1-5-6-7-19-14(10(2)8-16-19)17-15(20)13-12(9-21-4)11(3)22-18-13/h8H,5-7,9H2,1-4H3,(H,17,20)
• InChIKey: KMPLPLAXTIHTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.934066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2452745
• LogD (pH = 7.4): 2.2452145
• Log P: 2.2453358
• 摩尔折射率: 96.4498 cm^3
• 极化性: 30.988913 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 0.45
• LOG S: -1.81
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7