2-[(4-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 832377
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: C(=O)(N1CC(OCC1)Cc1ccc(F)cc1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2S/c1-25-18-8-6-16(7-9-18)21-19(23)22-10-11-24-17(13-22)12-14-2-4-15(20)5-3-14/h2-9,17H,10-13H2,1H3,(H,21,23)
• InChIKey: ZWNWCEQXXZGLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-N-[4-(methylsulfanyl)phenyl]morpholine-4-carboxamide
• 别名: 2-(4-fluorobenzyl)-N-[4-(methylthio)phenyl]-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.438579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9500828
• LogD (pH = 7.4): 3.9500823
• Log P: 3.9500828
• 摩尔折射率: 100.4787 cm^3
• 极化性: 37.81076 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3