N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide

• ChemBase ID: 758333
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)NCCC2OCCN(Cc3occc3)C2)cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-5-15(11-20-14)18(22)19-7-6-17-13-21(8-10-24-17)12-16-3-2-9-23-16/h2-5,9,11,17H,6-8,10,12-13H2,1H3,(H,19,22)
• InChIKey: SDPFKZOBBFQHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-6-methylpyridine-3-carboxamide
• Synonyms: N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45924935
• LogD (pH = 7.4): 0.60672724
• Log P: 0.6658506
• Molar Refractivity: 91.1004 cm^3
• Polarizability: 34.879276 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: 1.0
• LOG S: -2.46
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6