4-(thiophene-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 469068
• 分子式: C17H16F3NO2S
• 平均质量: 355.3746496
• 单一同位素质量: 355.08538442
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1cscc1
• Canonical SMILES: O=C(c1cscc1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3NO2S/c18-17(19,20)14-3-1-2-12(8-14)9-15-10-21(5-6-23-15)16(22)13-4-7-24-11-13/h1-4,7-8,11,15H,5-6,9-10H2
• InChIKey: XLSLEPMVTRGLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophene-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(thiophene-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(3-thienylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7839296
• LogD (pH = 7.4): 3.7839296
• Log P: 3.7839296
• 摩尔折射率: 86.1216 cm^3
• 极化性: 31.749153 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 3.52
• LOG S: -5.26
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3