N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 484247
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccnn1C)COC
• InChI: InChI=1S/C14H20N4O3/c1-4-5-10-8-11(17-21-10)14(19)16-12(9-20-3)13-6-7-15-18(13)2/h6-8,12H,4-5,9H2,1-3H3,(H,16,19)
• InChIKey: FDUMBKZXPKEPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.479979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0496354
• LogD (pH = 7.4): 1.0497317
• Log P: 1.0497361
• 摩尔折射率: 89.485 cm^3
• 极化性: 29.057161 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: 0.41
• LOG S: -1.68
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7