1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 493395
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C15H18N2O5/c1-3-13(18)16-11-7-10(4-5-12(11)22-2)17-8-9(15(20)21)6-14(17)19/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,18)(H,20,21)
• InChIKey: CZGOJEIAXPYJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methoxy-3-propanamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-methoxy-3-(propionylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4667375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5623769
• LogD (pH = 7.4): -2.9238076
• Log P: 0.46125212
• 摩尔折射率: 78.9712 cm^3
• 极化性: 29.853931 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.1
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5