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

• ChemBase ID: 415054
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC(C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)19-18-7-5-15(20-21-18)9-13-8-14-4-6-16(22-3)10-17(14)23-11-13/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,19,21)
• InChIKey: SEHUSPOZXHQGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.379316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5791538
• LogD (pH = 7.4): 2.6024923
• Log P: 2.6027982
• Molar Refractivity: 93.0199 cm^3
• Polarizability: 34.477448 Å^3
• Polar Surface Area: 56.27 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.0
• Polar Surface Area: 56.27 Å^2