N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 831619
• 分子式: C17H17FN2O4S
• 平均质量: 364.3912832
• 单一同位素质量: 364.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2c3c(CCO2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17FN2O4S/c18-15-6-5-12(25(19,22)23)9-14(15)17(21)20-10-16-13-4-2-1-3-11(13)7-8-24-16/h1-6,9,16H,7-8,10H2,(H,20,21)(H2,19,22,23)
• InChIKey: NWJUEWDLOFJZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5734138
• LogD (pH = 7.4): 1.5707436
• Log P: 1.5734481
• 摩尔折射率: 91.0433 cm^3
• 极化性: 35.038334 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.07
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4