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

• ChemBase编号: 775560
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C20H19N3O5/c1-26-14-4-2-12-3-5-15(9-13(12)8-14)27-11-18-22-17(10-28-18)20(25)23-16-6-7-21-19(16)24/h2-5,8-10,16H,6-7,11H2,1H3,(H,21,24)(H,23,25)
• InChIKey: GOWGLURCLNKLFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.163319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84218544
• LogD (pH = 7.4): 0.8421789
• Log P: 0.8421855
• 摩尔折射率: 99.1319 cm^3
• 极化性: 39.1462 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: -0.89
• LOG S: -2.53
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6