N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide

• ChemBase ID: 356959
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(Cc2occc2)CC(CNC(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H21N3O3/c1-22-16-9-14(4-6-18-16)17(21)19-10-13-5-7-20(11-13)12-15-3-2-8-23-15/h2-4,6,8-9,13H,5,7,10-12H2,1H3,(H,19,21)
• InChIKey: FIRHUMOGPWISMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxypyridine-4-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.683301
• LogD (pH = 7.4): 0.077992804
• Log P: 1.1357907
• Molar Refractivity: 87.2257 cm^3
• Polarizability: 33.10537 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6