5-(morpholin-4-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}furan-3-carboxamide

• ChemBase编号: 407845
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(C(=O)NCc2c(C(F)(F)F)cccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)16-4-2-1-3-13(16)10-22-17(24)14-9-15(26-12-14)11-23-5-7-25-8-6-23/h1-4,9,12H,5-8,10-11H2,(H,22,24)
• InChIKey: RMSVGBJKSUOOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[2-(trifluoromethyl)benzyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.831835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1020505
• LogD (pH = 7.4): 2.4268208
• Log P: 2.4330268
• 摩尔折射率: 90.6275 cm^3
• 极化性: 33.314 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6