3-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 337852
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1ccc(cc1)C)NC(C)C
• Canonical SMILES: Cc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C26H31N3O3S/c1-18(2)29-33(31,32)25-15-23(26(30)28-20(4)22-8-6-5-7-9-22)14-24(16-25)27-17-21-12-10-19(3)11-13-21/h5-16,18,20,27,29H,17H2,1-4H3,(H,28,30)/t20-/m0/s1
• InChIKey: GABVZAYPOBYNDA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]benzamide
• 别名: 3-[(isopropylamino)sulfonyl]-5-[(4-methylbenzyl)amino]-N-[(1S)-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.939215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.5022683
• LogD (pH = 7.4): 4.5012617
• Log P: 4.5023727
• 摩尔折射率: 135.1341 cm^3
• 极化性: 51.56582 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.88
• LOG S: -6.97
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7