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

• ChemBase编号: 818961
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)17-4-2-1-3-14(17)5-6-23-18(25)15-11-16(27-13-15)12-24-7-9-26-10-8-24/h1-4,11,13H,5-10,12H2,(H,23,25)
• InChIKey: AEDAGHIYUKLFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.920237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3905318
• LogD (pH = 7.4): 2.7154772
• Log P: 2.721688
• 摩尔折射率: 95.3825 cm^3
• 极化性: 35.131523 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7