5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 409899
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H23N3O5/c1-28-19-9-10-20(16-7-3-2-6-15(16)19)29-13-14-12-18(25-30-14)22(27)24-17-8-4-5-11-23-21(17)26/h2-3,6-7,9-10,12,17H,4-5,8,11,13H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: KMTODZWXQLBOMX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-[(3S)-2-oxo-3-azepanyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.196128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0736055
• LogD (pH = 7.4): 2.0735993
• Log P: 2.0736055
• Molar Refractivity: 109.6606 cm^3
• Polarizability: 42.83014 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.82
• LOG S: -3.92
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 5