N-cyclobutyl-4-[(1-phenylethyl)sulfamoyl]benzamide

• ChemBase编号: 402028
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H22N2O3S/c1-14(15-6-3-2-4-7-15)21-25(23,24)18-12-10-16(11-13-18)19(22)20-17-8-5-9-17/h2-4,6-7,10-14,17,21H,5,8-9H2,1H3,(H,20,22)
• InChIKey: QVVNGKRVPLWNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-[(1-phenylethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclobutyl-4-[(1-phenylethyl)sulfamoyl]benzamide
• 别名: N-cyclobutyl-4-{[(1-phenylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.87418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.928434
• LogD (pH = 7.4): 2.9271615
• Log P: 2.9284503
• 摩尔折射率: 97.9313 cm^3
• 极化性: 38.345573 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.48
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5