3-(benzylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 444660
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1ccccc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2)cc(c1)S(=O)(=O)Nc1ccccc1)NCCn1ccnc1
• InChI: InChI=1S/C25H25N5O3S/c31-25(27-12-14-30-13-11-26-19-30)21-15-23(28-18-20-7-3-1-4-8-20)17-24(16-21)34(32,33)29-22-9-5-2-6-10-22/h1-11,13,15-17,19,28-29H,12,14,18H2,(H,27,31)
• InChIKey: KZJGWOOUEBEXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-(benzylamino)-N-[2-(imidazol-1-yl)ethyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-(benzylamino)-N-[2-(1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.730858
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1050577
• LogD (pH = 7.4): 2.4138463
• Log P: 2.4248555
• 摩尔折射率: 133.6122 cm^3
• 极化性: 50.686726 Å^3
• 极化表面积: 105.12 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: 5
• 质子供体: 3
• Log P: 2.88
• LOG S: -5.95
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9