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

• ChemBase编号: 595585
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C21H20N4O4/c1-25(11-16-7-8-22-24-16)21(26)19-12-29-20(23-19)13-28-18-6-4-14-3-5-17(27-2)9-15(14)10-18/h3-10,12H,11,13H2,1-2H3,(H,22,24)
• InChIKey: DVNXFDJDTTZXOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1808245
• LogD (pH = 7.4): 2.180882
• Log P: 2.1808827
• 摩尔折射率: 106.3612 cm^3
• 极化性: 41.36232 Å^3
• 极化表面积: 93.48 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7