N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 661357
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c23-18-15-8-4-3-7-14(15)17(21-22-18)19(24)20-11-16-13-6-2-1-5-12(13)9-10-25-16/h1-8,16H,9-11H2,(H,20,24)(H,22,23)
• InChIKey: XECOLWOYMOGRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.988513
• LogD (pH = 7.4): 1.988365
• Log P: 1.9885149
• Molar Refractivity: 93.146 cm^3
• Polarizability: 34.884624 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.39
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3