N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide

• ChemBase ID: 365182
• Molecular Formular: C23H26ClN3O4
• Molecular Mass: 443.92324
• Monoisotopic Mass: 443.16118401
• SMILES: N(C(=O)c1ccncc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccncc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C23H26ClN3O4/c1-16(24)15-31-21-13-17(6-7-20(21)30-2)14-27(19-5-3-4-10-26-22(19)28)23(29)18-8-11-25-12-9-18/h6-9,11-13,19H,1,3-5,10,14-15H2,2H3,(H,26,28)/t19-/m0/s1
• InChIKey: SVPKJCQNHLNHJD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-4-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3850904
• LogD (pH = 7.4): 2.3877144
• Log P: 2.3877485
• Molar Refractivity: 118.8816 cm^3
• Polarizability: 45.569313 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.31
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7