3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide

• ChemBase编号: 837511
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOc2ccccc2)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)NCCOc1ccccc1
• InChI: InChI=1S/C20H24N2O5S/c23-20(21-10-12-27-18-6-2-1-3-7-18)17-5-4-8-19(13-17)28(24,25)22-14-16-9-11-26-15-16/h1-8,13,16,22H,9-12,14-15H2,(H,21,23)
• InChIKey: WWFOFEHVNTZVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
• IUPAC传统名: 3-[(oxolan-3-ylmethyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
• 别名: N-(2-phenoxyethyl)-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5400774
• LogD (pH = 7.4): 1.5388305
• Log P: 1.5400935
• 摩尔折射率: 106.2336 cm^3
• 极化性: 41.59483 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.8
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8