N3-cycloheptyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 750708
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: CC(n1cc(C(=O)NC2CCCCCC2)c(=O)c(c1)C(=O)NC(c1ccco1)C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)26-13-18(22(28)24-16(3)20-11-8-12-30-20)21(27)19(14-26)23(29)25-17-9-6-4-5-7-10-17/h8,11-17H,4-7,9-10H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: AKPJWSYCUGVWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-N5-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-N'-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.883269
• LogD (pH = 7.4): 2.883268
• Log P: 2.8832695
• Molar Refractivity: 114.7024 cm^3
• Polarizability: 43.88577 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -6.55
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5