N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 504107
• 分子式: C15H20F2N2O4S
• 平均质量: 362.3921064
• 单一同位素质量: 362.11118457
• SMILES: S(=O)(=O)(NCC1COCCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCOC1)F
• InChI: InChI=1S/C15H20F2N2O4S/c16-14(17)9-18-15(20)12-3-5-13(6-4-12)24(21,22)19-8-11-2-1-7-23-10-11/h3-6,11,14,19H,1-2,7-10H2,(H,18,20)
• InChIKey: KUJCJDNRARIKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-[(oxan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2,2-difluoroethyl)-4-{[(tetrahydro-2H-pyran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8963995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8069328
• LogD (pH = 7.4): 0.8057236
• Log P: 0.8069483
• 摩尔折射率: 84.8428 cm^3
• 极化性: 32.780655 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5