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

• ChemBase ID: 694376
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(C(=O)NCCCNc2cnccc2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-6-5-14-10-15(13-25-18(14)11-17)19(23)22-9-3-8-21-16-4-2-7-20-12-16/h2,4-7,11-12,15,21H,3,8-10,13H2,1H3,(H,22,23)
• InChIKey: SEXMRSYSGRJUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-{3-[(pyridin-3-yl)amino]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[3-(pyridin-3-ylamino)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[3-(pyridin-3-ylamino)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74533314
• LogD (pH = 7.4): 1.0481433
• Log P: 1.0545322
• Molar Refractivity: 96.6911 cm^3
• Polarizability: 36.731236 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.09
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 7