2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 524615
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H22N4O4/c1-25(11-15-10-23-26(2)12-15)22(27)20-13-30-21(24-20)14-29-19-7-5-16-4-6-18(28-3)8-17(16)9-19/h4-10,12-13H,11,14H2,1-3H3
• InChIKey: YGZVDQUWZIQLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2230065
• LogD (pH = 7.4): 2.2230859
• Log P: 2.2230868
• 摩尔折射率: 122.0994 cm^3
• 极化性: 43.120495 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6