N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide

• ChemBase编号: 574742
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1oc(cc1)CC)Nc1c(C)cccc1
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1C)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C25H30N4O5S/c1-4-21-9-10-22(34-21)16-28-20-13-19(25(31)27-12-11-26-18(3)30)14-23(15-20)35(32,33)29-24-8-6-5-7-17(24)2/h5-10,13-15,28-29H,4,11-12,16H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: STNQAFIVWKWPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(3-{[(5-ethylfuran-2-yl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-{[(5-ethyl-2-furyl)methyl]amino}-5-{[(2-methylphenyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.0477653
• LogD (pH = 7.4): 1.9031749
• Log P: 2.0500932
• 摩尔折射率: 136.1711 cm^3
• 极化性: 51.445942 Å^3
• 极化表面积: 129.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 7.719488
• 质子受体: 5
• 质子供体: 4

Provided by Chembridge

• Log P: 2.47
• LOG S: -5.43
• 极化表面积: 129.54 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 4