2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 821771
• 分子式: C15H23FN2OS
• 平均质量: 298.4193232
• 单一同位素质量: 298.15151259
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C15H23FN2OS/c1-11(2)20-10-9-17-15(19)14(18(3)4)12-5-7-13(16)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,17,19)
• InChIKey: OMIRMFJUYRAMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(isopropylsulfanyl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(isopropylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8690815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9988886
• LogD (pH = 7.4): 2.3724918
• Log P: 2.5222137
• 摩尔折射率: 83.7576 cm^3
• 极化性: 32.346634 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7