3-[(1-carbamoylpentyl)sulfamoyl]-N-cyclobutylbenzamide

• ChemBase编号: 460650
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC(C(=O)N)CCCC)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCCCC(C(=O)N)NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H25N3O4S/c1-2-3-10-15(16(18)21)20-25(23,24)14-9-4-6-12(11-14)17(22)19-13-7-5-8-13/h4,6,9,11,13,15,20H,2-3,5,7-8,10H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: FSVILMRXBVKFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-carbamoylpentyl)sulfamoyl]-N-cyclobutylbenzamide
• IUPAC传统名: 3-[(1-carbamoylpentyl)sulfamoyl]-N-cyclobutylbenzamide
• 别名: N~2~-({3-[(cyclobutylamino)carbonyl]phenyl}sulfonyl)norleucinamide

理论计算性质

JChem

• Acid pKa: 9.845082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4388493
• LogD (pH = 7.4): 1.4374889
• Log P: 1.4388669
• 摩尔折射率: 95.0266 cm^3
• 极化性: 37.38584 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8