N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase ID: 585606
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-22(2)13-16-11-12-19(25-16)20(23)21-17-9-6-10-18(17)24-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17-18H,6,9-10,13-14H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: MNNMQBZMDPYJMN-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-[(dimethylamino)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56154054
• LogD (pH = 7.4): 2.2242699
• Log P: 2.6166046
• Molar Refractivity: 97.9827 cm^3
• Polarizability: 37.681896 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.86
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7