2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 703876
• 分子式: C17H26FN3OS
• 平均质量: 339.4712432
• 单一同位素质量: 339.17806169
• SMILES: C1(N(C)C)(CCSC1)CNCC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(NCCc1ccc(cc1)F)CNCC1(CSCC1)N(C)C
• InChI: InChI=1S/C17H26FN3OS/c1-21(2)17(8-10-23-13-17)12-19-11-16(22)20-9-7-14-3-5-15(18)6-4-14/h3-6,19H,7-13H2,1-2H3,(H,20,22)
• InChIKey: IGHOUFWJANFVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-({[3-(dimethylamino)thiolan-3-yl]methyl}amino)-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-({[3-(dimethylamino)tetrahydro-3-thienyl]methyl}amino)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.083421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7381161
• LogD (pH = 7.4): -0.10855314
• Log P: 1.4368808
• 摩尔折射率: 94.7313 cm^3
• 极化性: 36.83167 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8