N-methyl-3-(2-methylpropyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 440956
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)10-16-12-18(25-21-16)19(24)22(3)13-15-6-4-7-17(11-15)23-9-5-8-20-23/h4-9,11-12,14H,10,13H2,1-3H3
• InChIKey: ZRSGKOMGUWRTHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9295123
• LogD (pH = 7.4): 2.9295695
• Log P: 2.9295702
• 摩尔折射率: 97.5916 cm^3
• 极化性: 36.788162 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.07
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6