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

• ChemBase编号: 684440
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• 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/C25H31N5O3S/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/h2,5-6,9-11,13,15-17,19-20,28-29H,1,3-4,7-8,12,14,18H2,(H,27,31)
• InChIKey: QLSSXAPHVMYZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7315855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4932802
• LogD (pH = 7.4): 2.8038654
• Log P: 2.8147326
• 摩尔折射率: 134.7446 cm^3
• 极化性: 51.421646 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: 4.09
• LOG S: -6.23
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9