N-cyclopropyl-4-[(2-hydroxy-2-phenylethyl)sulfamoyl]benzamide

• ChemBase编号: 740576
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(NCC(c1ccccc1)O)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: OC(c1ccccc1)CNS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1
• InChI: InChI=1S/C18H20N2O4S/c21-17(13-4-2-1-3-5-13)12-19-25(23,24)16-10-6-14(7-11-16)18(22)20-15-8-9-15/h1-7,10-11,15,17,19,21H,8-9,12H2,(H,20,22)
• InChIKey: WXZWTGZGANZYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(2-hydroxy-2-phenylethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-[(2-hydroxy-2-phenylethyl)sulfamoyl]benzamide
• 别名: N-cyclopropyl-4-{[(2-hydroxy-2-phenylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.88886
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4369559
• LogD (pH = 7.4): 1.4357256
• Log P: 1.4369717
• 摩尔折射率: 94.874 cm^3
• 极化性: 37.145813 Å^3
• 极化表面积: 95.5 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: 1.64
• LOG S: -3.23
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6