N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase ID: 643538
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(C(=O)NCC(Cc2occc2)CO)cc(c(nc1)C)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-11-6-14(9-17-12(11)2)16(20)18-8-13(10-19)7-15-4-3-5-21-15/h3-6,9,13,19H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: OCSGRZNCJWFRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-5,6-dimethylpyridine-3-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-5,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7293043
• LogD (pH = 7.4): 0.8055034
• Log P: 0.8065744
• Molar Refractivity: 80.3239 cm^3
• Polarizability: 30.25385 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.77
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6