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

• ChemBase ID: 579855
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(C(=O)NCCNc2c(cncc2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-11-20-6-5-17(13)21-7-8-22-19(23)15-9-14-3-4-16(24-2)10-18(14)25-12-15/h3-6,10-11,15H,7-9,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OAZSUKBITRVUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5234106
• LogD (pH = 7.4): 0.57578826
• Log P: 1.5079938
• Molar Refractivity: 96.8669 cm^3
• Polarizability: 36.65104 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.44
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6