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

• ChemBase ID: 529118
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc2c(c1)OCCO2)NCCCc1ccccn1
• InChI: InChI=1S/C22H21N3O3/c26-22(24-11-3-5-18-4-1-2-10-23-18)17-6-8-19(25-15-17)16-7-9-20-21(14-16)28-13-12-27-20/h1-2,4,6-10,14-15H,3,5,11-13H2,(H,24,26)
• InChIKey: RCQVKRPJDJTXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4412434
• LogD (pH = 7.4): 2.489394
• Log P: 2.4900446
• Molar Refractivity: 104.9857 cm^3
• Polarizability: 41.739513 Å^3
• Polar Surface Area: 73.34 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: 2.34
• LOG S: -2.63
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6