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

• ChemBase编号: 429957
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H19N3O4/c1-27-18-6-4-16-5-7-19(10-17(16)9-18)28-14-21-25-20(13-29-21)22(26)24-12-15-3-2-8-23-11-15/h2-11,13H,12,14H2,1H3,(H,24,26)
• InChIKey: UPRMLJDAOBXPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2813509
• LogD (pH = 7.4): 2.3528576
• Log P: 2.3538783
• 摩尔折射率: 106.1424 cm^3
• 极化性: 41.804924 Å^3
• 极化表面积: 86.48 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: 3.01
• LOG S: -4.6
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6