ethyl 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]amino}acetate

• ChemBase ID: 399308
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c12c(noc2CCN(C1)C(=O)NCC(=O)OCC)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N3O5/c1-3-25-16(22)10-19-18(23)21-8-7-15-14(11-21)17(20-26-15)12-5-4-6-13(9-12)24-2/h4-6,9H,3,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: WMZMELUDLSOPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonylamino]acetate
• Synonyms: ethyl N-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}glycinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -4.61
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9834905
• LogD (pH = 7.4): 0.9834907
• Log P: 0.98349077
• Molar Refractivity: 94.0145 cm^3
• Polarizability: 36.922665 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.166333
• H Acceptors: 4