N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 735210
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C1(C(=O)NCCCNc2ncc(cc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-7-8-18(22-12-14)20-9-4-10-21-19(23)16-11-15-5-2-3-6-17(15)24-13-16/h2-3,5-8,12,16H,4,9-11,13H2,1H3,(H,20,22)(H,21,23)
• InChIKey: SUICOUWVWZSRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{3-[(5-methylpyridin-2-yl)amino]propyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1008087
• LogD (pH = 7.4): 2.1730702
• Log P: 2.3200824
• Molar Refractivity: 95.5826 cm^3
• Polarizability: 35.972416 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: 2.58
• LOG S: -3.78
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6