4-[(1-carbamoylcyclopentyl)sulfamoyl]-N-(2-methylpropyl)benzamide

• ChemBase编号: 434268
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC1(C(=O)N)CCCC1)c1ccc(C(=O)NCC(C)C)cc1
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)S(=O)(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C17H25N3O4S/c1-12(2)11-19-15(21)13-5-7-14(8-6-13)25(23,24)20-17(16(18)22)9-3-4-10-17/h5-8,12,20H,3-4,9-11H2,1-2H3,(H2,18,22)(H,19,21)
• InChIKey: ZVOYSGVCHTWEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-carbamoylcyclopentyl)sulfamoyl]-N-(2-methylpropyl)benzamide
• IUPAC传统名: 4-[(1-carbamoylcyclopentyl)sulfamoyl]-N-(2-methylpropyl)benzamide
• 别名: 4-({[1-(aminocarbonyl)cyclopentyl]amino}sulfonyl)-N-isobutylbenzamide

理论计算性质

JChem

• Acid pKa: 9.849963
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3754445
• LogD (pH = 7.4): 1.3740993
• Log P: 1.3754619
• 摩尔折射率: 95.1917 cm^3
• 极化性: 37.386337 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6