N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase ID: 631646
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1cc(OCC2OCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCC1CCCCO1)c1ccccn1
• InChI: InChI=1S/C22H26N2O3/c25-22(21-9-1-3-12-23-21)24(18-10-11-18)15-17-6-5-8-19(14-17)27-16-20-7-2-4-13-26-20/h1,3,5-6,8-9,12,14,18,20H,2,4,7,10-11,13,15-16H2
• InChIKey: QFBFVYMNWRYYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3349252
• LogD (pH = 7.4): 3.33494
• Log P: 3.3349402
• Molar Refractivity: 103.5436 cm^3
• Polarizability: 40.184677 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.24
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7