N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid

• ChemBase编号: 232480
• 分子式: C21H25Cl2N3O7S
• 平均质量: 534.4101
• 单一同位素质量: 533.07902652
• SMILES: S(=O)(=O)(c1cc(NC(=O)CNCc2c(Cl)cccc2)c(cc1)Cl)N(CC)CC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CNCc1ccccc1Cl)Cl)CC
• InChI: InChI=1S/C19H23Cl2N3O3S.C2H2O4/c1-3-24(4-2)28(26,27)15-9-10-17(21)18(11-15)23-19(25)13-22-12-14-7-5-6-8-16(14)20;3-1(4)2(5)6/h5-11,22H,3-4,12-13H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: MTBKYXBSKUNEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid
• IUPAC传统名: N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-{[(2-chlorophenyl)methyl]amino}acetamide; oxalic acid
• 别名: 2-(2-Chloro-benzylamino)-N-(2-chloro-5-diethylsulfamoyl-phenyl)-acetamide; compound with oxalic acid

登记号

• MDL号: MFCD07284899
• PubChem SID: 164288390
• PubChem CID: 16241937

理论计算性质

• Acid pKa: 11.949669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5092937
• LogD (pH = 7.4): 3.105439
• Log P: 3.418968
• 摩尔折射率: 114.726 cm^3
• 极化性: 44.611347 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 3.851

产品相关信息

• 纯度: 95%
• 成盐信息: C2O4H2