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

• ChemBase ID: 513831
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(C(=O)NCCNc2nccc(c2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-5-6-20-18(9-13)21-7-8-22-19(23)15-10-14-3-4-16(24-2)11-17(14)25-12-15/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: IOQUIRUBCGUQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.745587
• LogD (pH = 7.4): 1.808443
• Log P: 2.1024513
• Molar Refractivity: 97.1804 cm^3
• Polarizability: 36.65363 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: 2.04
• LOG S: -3.43
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6