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

• ChemBase编号: 705973
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C21H21N3O5/c1-27-15-6-4-13-5-7-16(10-14(13)9-15)28-12-19-23-18(11-29-19)21(26)24-17-3-2-8-22-20(17)25/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,22,25)(H,24,26)
• InChIKey: SIEYAZIGTHFOCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3595481
• LogD (pH = 7.4): 1.359542
• Log P: 1.3595482
• 摩尔折射率: 103.7765 cm^3
• 极化性: 40.982082 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -3.11
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6