3-[3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]propanoic acid

• ChemBase编号: 4353
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: OC(=O)CCc1cc(N/C=C\2/C=CC=CC2=O)c(N/C=C\2/C=CC=CC2=O)cc1
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)N/C=C\1/C=CC=CC1=O)N/C=C\1/C=CC=CC1=O
• InChI: InChI=1S/C23H20N2O4/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27/h1-9,11,13-15,24-25H,10,12H2,(H,28,29)/b17-14-,18-15-
• InChIKey: SZROMGCAGFCBKR-UBTQEXSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]propanoic acid
• IUPAC传统名: 3-[3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]propanoic acid
• 别名: SALOPHEN-10-PROPIONATE IRON CHELATE

登记号

• PubChem SID: 46507929; 160967785
• PubChem CID: 11840996

理论计算性质

JChem

• Acid pKa: 4.4899926
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8984536
• LogD (pH = 7.4): 0.13058907
• Log P: 2.9476576
• 摩尔折射率: 119.4574 cm^3
• 极化性: 41.657288 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -5.03
• 溶解度: 3.58e-03 g/l

详细说明

DrugBank - DB04809

Drug information: experimental