3-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 410799
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC(c1n(ccn1)C)C(C)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-5-9-20-18(23)14-7-6-8-15(12-14)26(24,25)21-16(13(2)3)17-19-10-11-22(17)4/h6-8,10-13,16,21H,5,9H2,1-4H3,(H,20,23)
• InChIKey: ISBBLWVJYWWDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: 3-{[2-methyl-1-(1-methylimidazol-2-yl)propyl]sulfamoyl}-N-propylbenzamide
• 别名: 3-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 9.562445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.618396
• LogD (pH = 7.4): 2.0940626
• Log P: 2.1157045
• 摩尔折射率: 101.6409 cm^3
• 极化性: 39.516636 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7