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

• ChemBase编号: 363597
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H19N3O4/c1-27-18-4-2-16-3-5-19(11-17(16)10-18)28-14-21-25-20(13-29-21)22(26)24-12-15-6-8-23-9-7-15/h2-11,13H,12,14H2,1H3,(H,24,26)
• InChIKey: OEJBHXWCCAUNAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.155663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2441945
• LogD (pH = 7.4): 2.3522506
• Log P: 2.3538783
• 摩尔折射率: 106.1424 cm^3
• 极化性: 41.80467 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6