2-(3-methoxyphenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase ID: 573447
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H18N2O4S/c1-23-14-3-2-4-15(9-14)24-12-18-20-16(11-25-18)19(22)21-7-5-17-13(10-21)6-8-26-17/h2-4,6,8-9,11H,5,7,10,12H2,1H3
• InChIKey: IUSZHHINQQYOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• Synonyms: 5-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.75852
• LogD (pH = 7.4): 2.75852
• Log P: 2.75852
• Molar Refractivity: 97.0557 cm^3
• Polarizability: 36.8758 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -3.56
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4