N-[(3-fluorophenyl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 429179
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C18H19FN2O4S/c19-15-5-1-3-13(9-15)11-20-18(22)14-4-2-6-17(10-14)26(23,24)21-16-7-8-25-12-16/h1-6,9-10,16,21H,7-8,11-12H2,(H,20,22)
• InChIKey: VNQJUSXJNVLHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-(3-fluorobenzyl)-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.866042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6456537
• LogD (pH = 7.4): 1.6443572
• Log P: 1.6456704
• 摩尔折射率: 95.5268 cm^3
• 极化性: 36.941605 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5