2-(4-{[4-(methylsulfamoyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 622933
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(c1ccc(CN2C(CC(=O)O)COCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C14H20N2O5S/c1-15-22(19,20)13-4-2-11(3-5-13)9-16-6-7-21-10-12(16)8-14(17)18/h2-5,12,15H,6-10H2,1H3,(H,17,18)
• InChIKey: NBVZMNGGTUIOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methylsulfamoyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(methylsulfamoyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: (4-{4-[(methylamino)sulfonyl]benzyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8726933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.252625
• LogD (pH = 7.4): -2.974464
• Log P: -2.2204106
• 摩尔折射率: 81.184 cm^3
• 极化性: 32.417362 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: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -3.39
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5