2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 530758
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C18H21N3O5/c1-24-12-5-4-6-13(9-12)25-11-16-20-15(10-26-16)18(23)21-14-7-2-3-8-19-17(14)22/h4-6,9-10,14H,2-3,7-8,11H2,1H3,(H,19,22)(H,21,23)/t14-/m0/s1
• InChIKey: HXLDLJLRRMHSMR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(3-methoxyphenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81464005
• LogD (pH = 7.4): 0.8146342
• Log P: 0.8146401
• Molar Refractivity: 91.9273 cm^3
• Polarizability: 35.402298 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: 1.63
• LOG S: -2.14
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 5