N-(furan-2-ylmethyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide

• ChemBase ID: 367412
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: C(=O)(NCc1occc1)CCNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O=C(NCc1ccco1)CCNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C15H24N2O3/c18-14-6-2-1-4-12(14)10-16-8-7-15(19)17-11-13-5-3-9-20-13/h3,5,9,12,14,16,18H,1-2,4,6-8,10-11H2,(H,17,19)/t12-,14-/m1/s1
• InChIKey: JKELVGXMCOIDMX-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)propanamide
• Synonyms: N-(2-furylmethyl)-3-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9116
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6960673
• LogD (pH = 7.4): -1.6961067
• Log P: 0.49269226
• Molar Refractivity: 76.5155 cm^3
• Polarizability: 30.084843 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.42
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7