N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 825943
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1ON=C(C1)Cc1cccc(c1)OC)O
• InChI: InChI=1S/C22H26N2O6/c1-27-18-6-3-5-15(10-18)9-16-11-21(30-24-16)22(26)23-13-17(25)14-29-20-8-4-7-19(12-20)28-2/h3-8,10,12,17,21,25H,9,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: WJQQPTLJINVQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374291
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.068828
• LogD (pH = 7.4): 2.0714135
• Log P: 2.0714471
• Molar Refractivity: 109.3509 cm^3
• Polarizability: 42.91998 Å^3
• Polar Surface Area: 98.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.28
• LOG S: -3.22
• Polar Surface Area: 98.61 Å^2
• Rotatable Bonds: 8