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

• ChemBase ID: 390246
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(Cc2occc2)CC(OCC1)CCNC(=O)c1ncccc1C
• Canonical SMILES: O=C(c1ncccc1C)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-7-19-17(14)18(22)20-8-6-16-13-21(9-11-24-16)12-15-5-3-10-23-15/h2-5,7,10,16H,6,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: FPXUGRXGZGWKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3380843
• LogD (pH = 7.4): 1.3750131
• Log P: 1.4337521
• Molar Refractivity: 91.1781 cm^3
• Polarizability: 34.884884 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: 0.78
• LOG S: -2.27
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6