N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 735897
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C23H26N4O3/c1-16-7-9-18(30-16)14-26-21(28)10-8-17-4-3-13-27(15-17)23(29)19-5-2-6-20-22(19)25-12-11-24-20/h2,5-7,9,11-12,17H,3-4,8,10,13-15H2,1H3,(H,26,28)
• InChIKey: BWLDKJNDAXQMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7823161
• LogD (pH = 7.4): 1.7823197
• Log P: 1.7823199
• Molar Refractivity: 112.6753 cm^3
• Polarizability: 44.16803 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -5.02
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6