N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 639094
• 分子式: C17H17FN2O5S
• 平均质量: 380.3906832
• 单一同位素质量: 380.08422087
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCC2Oc3c(OC2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17FN2O5S/c18-14-6-5-12(26(19,22)23)9-13(14)17(21)20-8-7-11-10-24-15-3-1-2-4-16(15)25-11/h1-6,9,11H,7-8,10H2,(H,20,21)(H2,19,22,23)
• InChIKey: YAJWVWPRLQPFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.5516615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2308409
• LogD (pH = 7.4): 1.2281722
• Log P: 1.2308751
• 摩尔折射率: 91.9894 cm^3
• 极化性: 35.83321 Å^3
• 极化表面积: 107.72 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5