N-(2-fluoroethyl)-3-{[3-(oxolan-3-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 581139
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCCCC1COCC1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCCCC1COCC1
• InChI: InChI=1S/C16H23FN2O4S/c17-7-9-18-16(20)14-4-1-5-15(11-14)24(21,22)19-8-2-3-13-6-10-23-12-13/h1,4-5,11,13,19H,2-3,6-10,12H2,(H,18,20)
• InChIKey: QDKOOKQAIMJUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[3-(oxolan-3-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[3-(oxolan-3-yl)propyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-({[3-(tetrahydrofuran-3-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.884124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94459826
• LogD (pH = 7.4): 0.94335455
• Log P: 0.9446143
• 摩尔折射率: 89.5824 cm^3
• 极化性: 34.77945 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.62
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8