N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 356550
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCCn1c(=O)cccc1C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H18N4O4/c1-11-4-2-5-15(23)22(11)9-3-8-19-16(24)12-6-7-13-14(10-12)21-18(26)17(25)20-13/h2,4-7,10H,3,8-9H2,1H3,(H,19,24)(H,20,25)(H,21,26)
• InChIKey: YPPUDLYMAPYGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032107
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.036955893
• LogD (pH = 7.4): 0.03600674
• Log P: 0.036968242
• Molar Refractivity: 100.5678 cm^3
• Polarizability: 35.148754 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: -2.97
• Polar Surface Area: 116.82 Å^2
• Rotatable Bonds: 5