N-(1,4-dioxan-2-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 637920
• 分子式: C14H17F3N2O5S
• 平均质量: 382.3553896
• 单一同位素质量: 382.08102731
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NCC2OCCOC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C14H17F3N2O5S/c15-14(16,17)9-19-25(21,22)12-3-1-2-10(6-12)13(20)18-7-11-8-23-4-5-24-11/h1-3,6,11,19H,4-5,7-9H2,(H,18,20)
• InChIKey: VMIWOCJAKGJUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.355607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6261201
• LogD (pH = 7.4): 0.58648646
• Log P: 0.62665635
• 摩尔折射率: 82.326 cm^3
• 极化性: 31.629025 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6