N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 717505
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: N1=C(C(=O)NC2Cc3c(OC2)cccc3)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O3/c18-13-6-5-11(16-17-13)14(19)15-10-7-9-3-1-2-4-12(9)20-8-10/h1-4,10H,5-8H2,(H,15,19)(H,17,18)
• InChIKey: KUGDYDQIVVZPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.62524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69773287
• LogD (pH = 7.4): 0.6977103
• Log P: 0.6977332
• Molar Refractivity: 71.4132 cm^3
• Polarizability: 27.466227 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.26
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 2