N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 861612
• 分子式: C13H16F3N3O2S
• 平均质量: 335.3452496
• 单一同位素质量: 335.09153243
• SMILES: C(SCCNC(=O)Nc1c(cc(C(=O)NC)cc1)C)(F)(F)F
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2S/c1-8-7-9(11(20)17-2)3-4-10(8)19-12(21)18-5-6-22-13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: KALJIJNDDQMTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: N,3-dimethyl-4-{[({2-[(trifluoromethyl)thio]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.098284
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8217025
• LogD (pH = 7.4): 2.8217018
• Log P: 2.8217027
• 摩尔折射率: 80.8632 cm^3
• 极化性: 28.992935 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.47
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6