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

• ChemBase编号: 742558
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(ccc1)C)Nc1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2cccc(c2)C)cc(c1)S(=O)(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H30N4O4S/c1-18-7-6-9-21(13-18)17-29-23-14-22(26(32)28-12-11-27-20(3)31)15-24(16-23)35(33,34)30-25-10-5-4-8-19(25)2/h4-10,13-16,29-30H,11-12,17H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: BUMCKQJIAYOQKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7198567
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.7787845
• LogD (pH = 7.4): 2.634365
• Log P: 2.7811842
• 摩尔折射率: 139.1477 cm^3
• 极化性: 52.70406 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.77
• LOG S: -5.68
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 9