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

• ChemBase编号: 381286
• 分子式: C29H30N4O4S
• 平均质量: 530.6379
• 单一同位素质量: 530.19877646
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc2c(cc1)cccc2)Nc1c(C)cccc1
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2ccc3c(c2)cccc3)cc(c1)S(=O)(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H30N4O4S/c1-20-7-3-6-10-28(20)33-38(36,37)27-17-25(29(35)31-14-13-30-21(2)34)16-26(18-27)32-19-22-11-12-23-8-4-5-9-24(23)15-22/h3-12,15-18,32-33H,13-14,19H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: RWLKCMKAKIIBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({3-[(2-methylphenyl)sulfamoyl]-5-[(naphthalen-2-ylmethyl)amino]phenyl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({3-[(2-methylphenyl)sulfamoyl]-5-[(naphthalen-2-ylmethyl)amino]phenyl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-{[(2-methylphenyl)amino]sulfonyl}-5-[(2-naphthylmethyl)amino]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): 3.25484
• LogD (pH = 7.4): 3.1104205
• Log P: 3.2572396
• 摩尔折射率: 150.5567 cm^3
• 极化性: 58.429924 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.44
• LOG S: -6.27
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 9