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

• ChemBase ID: 337986
• Molecular Formular: C28H29ClN2O4
• Molecular Mass: 492.99386
• Monoisotopic Mass: 492.1815851
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1cccc2c1cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H29ClN2O4/c1-19(29)18-35-26-16-20(13-14-25(26)34-2)17-31(24-12-5-6-15-30-27(24)32)28(33)23-11-7-9-21-8-3-4-10-22(21)23/h3-4,7-11,13-14,16,24H,1,5-6,12,15,17-18H2,2H3,(H,30,32)/t24-/m0/s1
• InChIKey: YIWWXMSWTZRFAS-DEOSSOPVSA-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]naphthalene-1-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6590605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5948977
• LogD (pH = 7.4): 4.5948973
• Log P: 4.5948977
• Molar Refractivity: 137.4887 cm^3
• Polarizability: 53.929832 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.34
• LOG S: -5.41
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7