N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 700724
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cccc3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-17(13-5-6-14-15(8-13)22-19(25)18(24)21-14)20-9-11-7-12-3-1-2-4-16(12)26-10-11/h1-6,8,11H,7,9-10H2,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: JNINSAALEJEIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4943701
• LogD (pH = 7.4): 1.493421
• Log P: 1.4943825
• Molar Refractivity: 97.3823 cm^3
• Polarizability: 35.455368 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.08
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 3