6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 493107
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-16-15-24(12-5-13-26-16)19-9-8-17(14-23-19)20(25)22-11-4-7-18-6-2-3-10-21-18/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3,(H,22,25)
• InChIKey: LIWVTQXCPSEJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2-methyl-1,4-oxazepan-4-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(2-methyl-1,4-oxazepan-4-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7721027
• LogD (pH = 7.4): 1.9025524
• Log P: 1.904372
• Molar Refractivity: 102.3649 cm^3
• Polarizability: 38.635296 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.16
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6