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

• ChemBase编号: 408643
• 分子式: C26H30N4O6S
• 平均质量: 526.6046
• 单一同位素质量: 526.1886057
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(cc1)O)OC)Nc1c(C)cccc1
• Canonical SMILES: COc1cc(CNc2cc(cc(c2)S(=O)(=O)Nc2ccccc2C)C(=O)NCCNC(=O)C)ccc1O
• InChI: InChI=1S/C26H30N4O6S/c1-17-6-4-5-7-23(17)30-37(34,35)22-14-20(26(33)28-11-10-27-18(2)31)13-21(15-22)29-16-19-8-9-24(32)25(12-19)36-3/h4-9,12-15,29-30,32H,10-11,16H2,1-3H3,(H,27,31)(H,28,33)
• InChIKey: GYRPOWDEEQKJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7171803
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.804111
• LogD (pH = 7.4): 1.658432
• Log P: 1.8065263
• 摩尔折射率: 142.5506 cm^3
• 极化性: 54.102913 Å^3
• 极化表面积: 145.86 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 5
• Log P: 1.45
• LOG S: -4.94
• 极化表面积: 145.86 Å^2
• 可自由旋转的化学键: 9