N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 539986
• 分子式: C12H15F3N2O3
• 平均质量: 292.2543096
• 单一同位素质量: 292.10347701
• SMILES: c1(c(cc(o1)C)CNC(=O)C1OCCNC1)C(F)(F)F
• Canonical SMILES: O=C(C1OCCNC1)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C12H15F3N2O3/c1-7-4-8(10(20-7)12(13,14)15)5-17-11(18)9-6-16-2-3-19-9/h4,9,16H,2-3,5-6H2,1H3,(H,17,18)
• InChIKey: RBELPTFTZWOILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}morpholine-2-carboxamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8162565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6362295
• LogD (pH = 7.4): 0.06021103
• Log P: 0.5574237
• 摩尔折射率: 64.4436 cm^3
• 极化性: 24.07367 Å^3
• 极化表面积: 63.5 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: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.9
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 3