N-methyl-5-(phenoxymethyl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 654746
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccccc1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H22N4O3/c1-14(2)23-12-15(10-20-23)11-22(3)19(24)18-9-17(26-21-18)13-25-16-7-5-4-6-8-16/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: VSMLCMVZRPSUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4340827
• LogD (pH = 7.4): 2.4341521
• Log P: 2.434153
• 摩尔折射率: 109.6365 cm^3
• 极化性: 36.813374 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7