N-{3-[(pyridin-3-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 554930
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C1(C(=O)NCCCNc2cnccc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCNc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c22-18(15-11-14-5-1-2-7-17(14)23-13-15)21-10-4-9-20-16-6-3-8-19-12-16/h1-3,5-8,12,15,20H,4,9-11,13H2,(H,21,22)
• InChIKey: FGZKFYLKDPEFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(pyridin-3-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-3-ylamino)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(pyridin-3-ylamino)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.424727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9030044
• LogD (pH = 7.4): 1.2058145
• Log P: 1.2122035
• Molar Refractivity: 90.2279 cm^3
• Polarizability: 34.208576 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.05
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6