6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridazin-3-amine

• ChemBase ID: 323163
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC
• InChI: InChI=1S/C16H19N3O2/c1-17-16-6-4-13(18-19-16)8-11-7-12-3-5-14(20-2)9-15(12)21-10-11/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)
• InChIKey: NEMMTVUEKHBBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridazin-3-amine
• IUPAC Traditional name: 6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridazin-3-amine
• Synonyms: 6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylpyridazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8013065
• LogD (pH = 7.4): 1.8290497
• Log P: 1.8294152
• Molar Refractivity: 83.8525 cm^3
• Polarizability: 30.796906 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.04
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4