3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase编号: 212227
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: N1(C(=O)c2c(C1)cccc2C(=O)O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2Cc3c(C2=O)c(ccc3)C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C19H19NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)9-20-10-12-5-4-6-13(19(22)23)16(12)18(20)21/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: KCOTYEPYPXIJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC传统名: 3-oxo-2-[(3,4,5-trimethoxyphenyl)methyl]-1H-isoindole-4-carboxylic acid

登记号

• PubChem SID: 164268137
• PubChem CID: 4964438

理论计算性质

• Acid pKa: 3.613292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.048966732
• LogD (pH = 7.4): -1.4068497
• Log P: 1.9315078
• 摩尔折射率: 94.7428 cm^3
• 极化性: 35.648735 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6
• 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