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

• ChemBase编号: 508546
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(ccn1)CCC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCCn1ccnc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-10-22-11-9-19-17(22)13-20-26(24,25)16-8-3-5-14(12-16)18(23)21-15-6-4-7-15/h3,5,8-9,11-12,15,20H,2,4,6-7,10,13H2,1H3,(H,21,23)
• InChIKey: KLDQPQDZPWNDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.044419
• LogD (pH = 7.4): 1.5522001
• Log P: 1.5695782
• 摩尔折射率: 99.9636 cm^3
• 极化性: 38.79756 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: 1.8
• LOG S: -3.48
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7