3-(dimethylsulfamoyl)-5-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 445646
• 分子式: C25H33N5O4S
• 平均质量: 499.62562
• 单一同位素质量: 499.22532556
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1[nH]c(nc1C)CC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2[nH]c(nc2C)CC)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C25H33N5O4S/c1-7-24-27-17(3)23(29-24)15-26-20-12-19(13-22(14-20)35(32,33)30(4)5)25(31)28-16(2)18-8-10-21(34-6)11-9-18/h8-14,16,26H,7,15H2,1-6H3,(H,27,29)(H,28,31)/t16-/m1/s1
• InChIKey: WBFBXKFEOZUBDF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.027795
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8570134
• LogD (pH = 7.4): 1.9223709
• Log P: 2.038075
• 摩尔折射率: 138.7768 cm^3
• 极化性: 52.686028 Å^3
• 极化表面积: 116.42 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: 6
• 质子供体: 3
• Log P: 2.81
• LOG S: -6.61
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 7