5-methyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

• ChemBase编号: 243082
• 分子式: C17H17F3N2O3
• 平均质量: 354.3236896
• 单一同位素质量: 354.11912707
• SMILES: c1(C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3/c1-11-2-5-15(25-11)16(23)21-13-10-12(17(18,19)20)3-4-14(13)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H,21,23)
• InChIKey: FZCPNRVICXFZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
• 别名: 5-methyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

登记号

• MDL号: MFCD07315693
• PubChem SID: 164298992
• PubChem CID: 4799939

理论计算性质

• Acid pKa: 9.907812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0923138
• LogD (pH = 7.4): 3.0910509
• Log P: 3.0923305
• 摩尔折射率: 88.6089 cm^3
• 极化性: 31.254688 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.204

产品相关信息

• 纯度: 95%