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

• ChemBase编号: 512306
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-17-8-9-21(10-18(17)2)30-16-22-11-23(27-31-22)24(29)25-12-20-13-26-28(15-20)14-19-6-4-3-5-7-19/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,29)
• InChIKey: FWTSOMRWGIXJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.063586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.188342
• LogD (pH = 7.4): 4.1884007
• Log P: 4.18841
• 摩尔折射率: 130.2674 cm^3
• 极化性: 44.389484 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.97
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8