(1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 554090
• Molecular Formular: C18H25F3N2O3
• Molecular Mass: 374.3979096
• Monoisotopic Mass: 374.18172733
• SMILES: c1(c(cc(o1)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1)C(F)(F)F
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C18H25F3N2O3/c1-3-8-22-16(24)13-6-4-5-7-14(13)17(25)23-10-12-9-11(2)26-15(12)18(19,20)21/h9,13-14H,3-8,10H2,1-2H3,(H,22,24)(H,23,25)/t13-,14+/m1/s1
• InChIKey: VZJCNVXDMNDGBP-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6878276
• LogD (pH = 7.4): 2.6878276
• Log P: 2.6878278
• Molar Refractivity: 90.9231 cm^3
• Polarizability: 33.950737 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.91
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 6