N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 490019
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC)C
• InChI: InChI=1S/C19H20N2O5/c1-21(7-8-22)19(23)17-11-26-18(20-17)12-25-16-6-4-13-3-5-15(24-2)9-14(13)10-16/h3-6,9-11,22H,7-8,12H2,1-2H3
• InChIKey: XKQINQRVECRQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3806517
• LogD (pH = 7.4): 1.3806517
• Log P: 1.3806517
• Molar Refractivity: 94.8757 cm^3
• Polarizability: 37.427357 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.24
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 7