3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 611103
• 分子式: C14H16F3N3O4S
• 平均质量: 379.3547496
• 单一同位素质量: 379.08136167
• SMILES: S(=O)(=O)(NCC(=O)NC1CC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(NC1CC1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O4S/c15-14(16,17)8-18-13(22)9-2-1-3-11(6-9)25(23,24)19-7-12(21)20-10-4-5-10/h1-3,6,10,19H,4-5,7-8H2,(H,18,22)(H,20,21)
• InChIKey: PPNZZAOJRQFING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylcarbamoyl)methyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[(cyclopropylcarbamoyl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-({[2-(cyclopropylamino)-2-oxoethyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.855176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1926295
• LogD (pH = 7.4): 0.19130014
• Log P: 0.19264655
• 摩尔折射率: 82.5525 cm^3
• 极化性: 31.430586 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.44
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7