N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase ID: 612575
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CCC2)CCC)cc1
• Canonical SMILES: CCCN1CCCN(CC1)c1ccc(cn1)C(=O)NCc1onc(c1)CCC
• InChI: InChI=1S/C21H31N5O2/c1-3-6-18-14-19(28-24-18)16-23-21(27)17-7-8-20(22-15-17)26-11-5-10-25(9-4-2)12-13-26/h7-8,14-15H,3-6,9-13,16H2,1-2H3,(H,23,27)
• InChIKey: ZIPDHMFJASRXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• Synonyms: 6-(4-propyl-1,4-diazepan-1-yl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5992479
• LogD (pH = 7.4): 1.0019417
• Log P: 2.604295
• Molar Refractivity: 112.5579 cm^3
• Polarizability: 41.79905 Å^3
• Polar Surface Area: 74.5 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: 2.93
• LOG S: -5.16
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4