(2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid

• ChemBase编号: 240368
• 分子式: C21H23N3O7S
• 平均质量: 461.48822
• 单一同位素质量: 461.12567109
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)NC(=O)/C=C/C(=O)O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)NC(=O)/C=C/C(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H23N3O7S/c1-30-16-4-2-15(3-5-16)23-32(28,29)17-6-7-19(24-10-12-31-13-11-24)18(14-17)22-20(25)8-9-21(26)27/h2-9,14,23H,10-13H2,1H3,(H,22,25)(H,26,27)/b9-8+
• InChIKey: XAIRLTVAUONBJX-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid
• IUPAC传统名: (2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid
• 别名: 3-[5-(4-Methoxy-phenylsulfamoyl)-2-morpholin-4-yl-phenylcarbamoyl]-acrylic acid

登记号

• MDL号: MFCD06359961
• PubChem SID: 164296278
• PubChem CID: 6221737

理论计算性质

• Acid pKa: 2.7694771
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.0547581
• LogD (pH = 7.4): -1.9115367
• Log P: 1.6129249
• 摩尔折射率: 119.6828 cm^3
• 极化性: 45.127754 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.667

产品相关信息

• 纯度: 95%