N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 525489
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1=C(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-19(2)14-20(11-13-26-19,15-6-4-3-5-7-15)10-12-21-18(25)16-8-9-17(24)23-22-16/h3-7H,8-14H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: RIXBRNZMGHPLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8734323
• LogD (pH = 7.4): 1.8734106
• Log P: 1.8734326
• Molar Refractivity: 99.4798 cm^3
• Polarizability: 38.49565 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.72
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5