N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 401908
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1c(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-19-15(20)9-8-13(18-19)16(21)17-10-12-7-6-11-4-2-3-5-14(11)22-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,17,21)/t12-/m1/s1
• InChIKey: KEOIULMJHJXMBU-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.8715925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4913799
• LogD (pH = 7.4): 1.4913797
• Log P: 1.4913799
• Molar Refractivity: 81.9809 cm^3
• Polarizability: 30.814135 Å^3
• Polar Surface Area: 71.0 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.11
• Polar Surface Area: 73.22 Å^2