N-cyclobutyl-4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 636884
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N(CCC(=O)NC)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C16H23N3O4S/c1-17-15(20)10-11-19(2)24(22,23)14-8-6-12(7-9-14)16(21)18-13-4-3-5-13/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: IWEQLTQVMNZKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-4-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.022021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14280762
• LogD (pH = 7.4): 0.14280768
• Log P: 0.14280778
• 摩尔折射率: 91.2995 cm^3
• 极化性: 35.55519 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6