phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 201658
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)Oc2ccccc2)C(C(=O)Nc2c(OC)cccc2)CC(C1)O
• Canonical SMILES: COc1ccccc1NC(=O)C1CC(CN1C(=O)Oc1ccccc1)O
• InChI: InChI=1S/C19H20N2O5/c1-25-17-10-6-5-9-15(17)20-18(23)16-11-13(22)12-21(16)19(24)26-14-7-3-2-4-8-14/h2-10,13,16,22H,11-12H2,1H3,(H,20,23)
• InChIKey: VKCOGJYMCBDINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164257568
• PubChem CID: 559843

理论计算性质

• Acid pKa: 11.894197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9189833
• LogD (pH = 7.4): 1.9189702
• Log P: 1.9189835
• 摩尔折射率: 95.0898 cm^3
• 极化性: 36.49304 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds