1-(4-methoxyphenyl)-5-oxo-N-(2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 220628
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: N1(C(=O)CC(C(=O)Nc2cc3c(oc(=O)cc3)cc2)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C21H18N2O5/c1-27-17-6-4-16(5-7-17)23-12-14(11-19(23)24)21(26)22-15-3-8-18-13(10-15)2-9-20(25)28-18/h2-10,14H,11-12H2,1H3,(H,22,26)
• InChIKey: FPOOEMCXGFQRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-oxo-N-(2-oxo-2H-chromen-6-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide

登记号

• PubChem SID: 164276538
• PubChem CID: 24280965

理论计算性质

• Acid pKa: 14.117414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7674216
• LogD (pH = 7.4): 1.7674215
• Log P: 1.7674216
• 摩尔折射率: 103.2492 cm^3
• 极化性: 38.709393 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds