N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 461582
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N(CCCc2cn(nc2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-12(2)8-14-9-15(22-18-14)16(21)19(3)7-5-6-13-10-17-20(4)11-13/h9-12H,5-8H2,1-4H3
• InChIKey: KMPGFRSNENOTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-[3-(1-methylpyrazol-4-yl)propyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.004737
• LogD (pH = 7.4): 2.0048404
• Log P: 2.0048416
• 摩尔折射率: 97.4893 cm^3
• 极化性: 31.992104 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.88
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7