2-{[(2-chlorophenyl)methyl]amino}-N-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]acetamide; oxalic acid

• ChemBase编号: 232477
• 分子式: C22H26ClN3O8S
• 平均质量: 527.97514
• 单一同位素质量: 527.11291349
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CNCc2c(Cl)cccc2)c(cc1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Nc1cc(ccc1C)S(=O)(=O)N1CCOCC1)CNCc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O4S.C2H2O4/c1-15-6-7-17(29(26,27)24-8-10-28-11-9-24)12-19(15)23-20(25)14-22-13-16-4-2-3-5-18(16)21;3-1(4)2(5)6/h2-7,12,22H,8-11,13-14H2,1H3,(H,23,25);(H,3,4)(H,5,6)
• InChIKey: GIFLECSMLJJYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]amino}-N-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]acetamide; oxalic acid
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]amino}-N-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]acetamide; oxalic acid
• 别名: 2-(2-Chloro-benzylamino)-N-[2-methyl-5-(morpholine-4-sulfonyl)-phenyl]-acetamide; compound with oxalic acid

登记号

• MDL号: MFCD07284897
• PubChem SID: 164288387
• PubChem CID: 16241862

理论计算性质

• Acid pKa: 13.06857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4470301
• LogD (pH = 7.4): 2.0606833
• Log P: 2.3962283
• 摩尔折射率: 114.5397 cm^3
• 极化性: 44.448235 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 2.635

产品相关信息

• 纯度: 95%
• 成盐信息: C2O4H2