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

• ChemBase编号: 386992
• 分子式: C14H18F3N3O4S
• 平均质量: 381.3706296
• 单一同位素质量: 381.09701173
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C14H18F3N3O4S/c1-18-12(21)6-7-20(2)25(23,24)11-5-3-4-10(8-11)13(22)19-9-14(15,16)17/h3-5,8H,6-7,9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XXQILAMYZIZFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.8346815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18777072
• LogD (pH = 7.4): 0.18777066
• Log P: 0.18777081
• 摩尔折射率: 84.9374 cm^3
• 极化性: 32.116753 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.97
• LOG S: -2.81
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7