N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 725413
• 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)NCc2cc3c(OCCC3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H17FN2O4S/c18-15-5-4-13(25(19,22)23)9-14(15)17(21)20-10-11-3-6-16-12(8-11)2-1-7-24-16/h3-6,8-9H,1-2,7,10H2,(H,20,21)(H2,19,22,23)
• InChIKey: CBAPOPQDFZICKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8475198
• LogD (pH = 7.4): 1.8448484
• Log P: 1.8475538
• 摩尔折射率: 91.3938 cm^3
• 极化性: 35.02638 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: 2.25
• LOG S: -3.78
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4