3-[4-(morpholin-4-yl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 675019
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(N2CCOCC2)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C20H24N2O5S/c1-14(2)21-28(25,26)19-12-16(11-17(13-19)20(23)24)15-3-5-18(6-4-15)22-7-9-27-10-8-22/h3-6,11-14,21H,7-10H2,1-2H3,(H,23,24)
• InChIKey: WLVZCSJXFQFNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(morpholin-4-yl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-[4-(morpholin-4-yl)phenyl]benzoic acid
• 别名: 5-[(isopropylamino)sulfonyl]-4'-morpholin-4-ylbiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6709955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94260657
• LogD (pH = 7.4): -0.5474504
• Log P: 2.7706873
• 摩尔折射率: 108.1755 cm^3
• 极化性: 42.865147 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: 3.01
• LOG S: -4.72
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5