N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide

• ChemBase编号: 320229
• 分子式: C26H29FN4O5S
• 平均质量: 528.5956632
• 单一同位素质量: 528.18426927
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(cc1)F)OC)Nc1c(C)cccc1
• Canonical SMILES: COc1cc(CNc2cc(cc(c2)S(=O)(=O)Nc2ccccc2C)C(=O)NCCNC(=O)C)ccc1F
• InChI: InChI=1S/C26H29FN4O5S/c1-17-6-4-5-7-24(17)31-37(34,35)22-14-20(26(33)29-11-10-28-18(2)32)13-21(15-22)30-16-19-8-9-23(27)25(12-19)36-3/h4-9,12-15,30-31H,10-11,16H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: OOOFNJYZZQNDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-[(4-fluoro-3-methoxybenzyl)amino]-5-{[(2-methylphenyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• 极化性: 53.179253 Å^3
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 7.7198567
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.2503943
• LogD (pH = 7.4): 2.1059742
• Log P: 2.2527936
• 摩尔折射率: 140.7861 cm^3

Provided by Chembridge

• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 4
• Log P: 2.27
• LOG S: -5.49