N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 354592
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc(no1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C19H22N4O3/c1-12(17-11-23(3)21-13(17)2)20-19(24)18-10-15(22-26-18)9-14-5-7-16(25-4)8-6-14/h5-8,10-12H,9H2,1-4H3,(H,20,24)
• InChIKey: NIQBFXGLFNNCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methoxybenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.463223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.839747
• LogD (pH = 7.4): 1.840384
• Log P: 1.8404258
• 摩尔折射率: 109.6555 cm^3
• 极化性: 36.65784 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.38
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5