3-{[(methylcarbamoyl)(phenyl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 524833
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(NC(C(=O)NC)c1ccccc1)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccccc1)C(=O)NC
• InChI: InChI=1S/C19H23N3O4S/c1-3-12-21-18(23)15-10-7-11-16(13-15)27(25,26)22-17(19(24)20-2)14-8-5-4-6-9-14/h4-11,13,17,22H,3,12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: WBCDXUVZNYCUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(methylcarbamoyl)(phenyl)methyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: 3-[(methylcarbamoyl)(phenyl)methylsulfamoyl]-N-propylbenzamide
• 别名: 3-({[2-(methylamino)-2-oxo-1-phenylethyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 9.830406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5877274
• LogD (pH = 7.4): 1.5863203
• Log P: 1.5877455
• 摩尔折射率: 103.5217 cm^3
• 极化性: 40.306904 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 1.74
• LOG S: -3.52
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7