N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 556275
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C22H23N3O5/c1-3-25-11-16(10-21(25)26)23-22(27)19-12-30-20(24-19)13-29-18-7-5-14-4-6-17(28-2)8-15(14)9-18/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: UOYRKUVJWLOSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4475332
• LogD (pH = 7.4): 1.4475286
• Log P: 1.4475334
• 摩尔折射率: 108.5361 cm^3
• 极化性: 42.818825 Å^3
• 极化表面积: 93.9 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: 0.96
• LOG S: -3.0
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7