N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 352120
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C1CCCCCC1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C1CCCCCC1
• InChI: InChI=1S/C17H21N3O3/c1-20(12-6-4-2-3-5-7-12)17(23)11-8-9-13-14(10-11)19-16(22)15(21)18-13/h8-10,12H,2-7H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QCNVSBRIZSFLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-cycloheptyl-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-cycloheptyl-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.029833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1734257
• LogD (pH = 7.4): 2.1724715
• Log P: 2.173438
• Molar Refractivity: 89.4222 cm^3
• Polarizability: 32.542046 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -2.69
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 2