2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid

• ChemBase编号: 60095
• 分子式: C22H21N3O5S
• 平均质量: 439.48424
• 单一同位素质量: 439.12019179
• SMILES: S(=O)(=O)(CCN(C(=O)c1c(C(=O)O)cccc1)Cc1cnccc1)Nc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N(Cc1cccnc1)CCS(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C22H21N3O5S/c26-21(19-10-4-5-11-20(19)22(27)28)25(16-17-7-6-12-23-15-17)13-14-31(29,30)24-18-8-2-1-3-9-18/h1-12,15,24H,13-14,16H2,(H,27,28)
• InChIKey: UQLQZJMVMDHRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid
• IUPAC传统名: 2-{[2-(phenylsulfamoyl)ethyl](pyridin-3-ylmethyl)carbamoyl}benzoic acid
• 别名: 2-{[[2-(Anilinosulfonyl)ethyl](pyridin-3-ylmethyl) amino]carbonyl}benzoic acid

登记号

• MDL号: MFCD19103263
• PubChem SID: 162025836
• PubChem CID: 56760719

理论计算性质

• Acid pKa: 3.6261475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.113961145
• LogD (pH = 7.4): -1.4399809
• Log P: 0.7869822
• 摩尔折射率: 115.5377 cm^3
• 极化性: 44.64431 Å^3
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false