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

• ChemBase编号: 373293
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NCC2OCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NCC1CCCCO1
• InChI: InChI=1S/C15H19F3N2O4S/c16-15(17,18)10-20-25(22,23)13-6-3-4-11(8-13)14(21)19-9-12-5-1-2-7-24-12/h3-4,6,8,12,20H,1-2,5,7,9-10H2,(H,19,21)
• InChIKey: WDWQIGOQWAVLMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.355612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6949867
• LogD (pH = 7.4): 1.6553534
• Log P: 1.6955229
• 摩尔折射率: 85.3935 cm^3
• 极化性: 32.64748 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: 1.89
• LOG S: -3.59
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6