3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 552577
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)cc(c1)NCC(CC)CC)Nc1ccccc1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C25H30N4O3S/c1-3-19(4-2)17-27-23-13-21(25(30)28-18-20-9-8-12-26-16-20)14-24(15-23)33(31,32)29-22-10-6-5-7-11-22/h5-16,19,27,29H,3-4,17-18H2,1-2H3,(H,28,30)
• InChIKey: MMAVBMPMQIVPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(2-ethylbutyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(2-ethylbutyl)amino]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.680627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5714571
• LogD (pH = 7.4): 3.4892426
• Log P: 3.6482468
• 摩尔折射率: 132.461 cm^3
• 极化性: 50.741627 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.46
• LOG S: -5.74
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 8