N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 739952
• 分子式: C13H17F3N2O3
• 平均质量: 306.2808896
• 单一同位素质量: 306.11912707
• SMILES: c1(c(cc(o1)C)CNC(=O)CC1NCCOC1)C(F)(F)F
• Canonical SMILES: O=C(CC1COCCN1)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N2O3/c1-8-4-9(12(21-8)13(14,15)16)6-18-11(19)5-10-7-20-3-2-17-10/h4,10,17H,2-3,5-7H2,1H3,(H,18,19)
• InChIKey: XMJJEWWKEHIGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6466861
• LogD (pH = 7.4): 0.069879696
• Log P: 0.6422472
• 摩尔折射率: 69.0679 cm^3
• 极化性: 25.868946 Å^3
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.94
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 4