N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 783861
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H21N3O3/c1-14-17-6-2-3-7-18(17)21(26)24(23-14)13-20(25)22-12-15-8-9-19-16(11-15)5-4-10-27-19/h2-3,6-9,11H,4-5,10,12-13H2,1H3,(H,22,25)
• InChIKey: ZYXJASZXTLBISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0046859
• LogD (pH = 7.4): 2.0046859
• Log P: 2.0046859
• Molar Refractivity: 102.6829 cm^3
• Polarizability: 38.553333 Å^3
• Polar Surface Area: 71.0 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: 1.87
• LOG S: -3.45
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4