6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 709780
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(CC1)COC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(C1)COC
• InChI: InChI=1S/C19H26N4O3/c1-3-4-16-9-17(26-22-16)11-21-19(24)15-5-6-18(20-10-15)23-8-7-14(12-23)13-25-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,21,24)
• InChIKey: VZUINKDSJUUVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(methoxymethyl)-1-pyrrolidinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.748104
• LogD (pH = 7.4): 1.8354162
• Log P: 1.8366604
• Molar Refractivity: 100.9635 cm^3
• Polarizability: 37.30926 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -5.57
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5