2-fluoro-5-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

• ChemBase编号: 614976
• 分子式: C17H17FN2O3S
• 平均质量: 348.3918832
• 单一同位素质量: 348.09439163
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c(CC2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H17FN2O3S/c18-16-8-7-14(24(19,22)23)10-15(16)17(21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-4,7-8,10,13H,5-6,9H2,(H,20,21)(H2,19,22,23)
• InChIKey: SRJQAGLHDKWKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(1,2,3,4-tetrahydro-2-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3536193
• LogD (pH = 7.4): 2.3509493
• Log P: 2.3536534
• 摩尔折射率: 89.3558 cm^3
• 极化性: 34.37938 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3