5-(2-methoxyphenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 379097
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H23N3O5/c1-29-20-5-2-3-6-21(20)30-15-18-13-19(25-31-18)23(28)24-14-16-8-10-17(11-9-16)26-12-4-7-22(26)27/h2-3,5-6,8-11,13H,4,7,12,14-15H2,1H3,(H,24,28)
• InChIKey: FYPRFZNJWNAGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.155786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.180342
• LogD (pH = 7.4): 2.1803353
• Log P: 2.1803422
• 摩尔折射率: 114.0064 cm^3
• 极化性: 43.088223 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.24
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7