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

• ChemBase ID: 831537
• Molecular Formular: C23H26F3N3O4
• Molecular Mass: 465.4654496
• Monoisotopic Mass: 465.18754099
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C23H26F3N3O4/c24-23(25,26)20(18-8-5-11-33-18)28-22(32)17-13-29(15-9-10-15)12-16(19(17)30)21(31)27-14-6-3-1-2-4-7-14/h5,8,11-15,20H,1-4,6-7,9-10H2,(H,27,31)(H,28,32)
• InChIKey: VHBSGBOIFQRJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.173629
• LogD (pH = 7.4): 3.1651187
• Log P: 3.1737394
• Molar Refractivity: 113.4477 cm^3
• Polarizability: 42.5279 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -7.36
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 6