1-[3-(aminomethyl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 856909
• 分子式: C11H14F3N3OS
• 平均质量: 293.3085696
• 单一同位素质量: 293.08096774
• SMILES: C(SCCNC(=O)Nc1cc(CN)ccc1)(F)(F)F
• Canonical SMILES: NCc1cccc(c1)NC(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C11H14F3N3OS/c12-11(13,14)19-5-4-16-10(18)17-9-3-1-2-8(6-9)7-15/h1-3,6H,4-5,7,15H2,(H2,16,17,18)
• InChIKey: XWANGWQQNWQQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-[3-(aminomethyl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-[3-(aminomethyl)phenyl]-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.497499
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.5716014
• LogD (pH = 7.4): 0.6607278
• Log P: 2.3597333
• 摩尔折射率: 70.3203 cm^3
• 极化性: 25.8189 Å^3
• 极化表面积: 67.15 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: 2.65
• LOG S: -3.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6