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

• ChemBase ID: 597586
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H20N2O4S/c1-13-3-4-16(17(9-13)24-2)25-12-19-21-15(11-26-19)20(23)22-7-5-18-14(10-22)6-8-27-18/h3-4,6,8-9,11H,5,7,10,12H2,1-2H3
• InChIKey: SRSFELIRPNKKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxymethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenoxymethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• Synonyms: 5-({2-[(2-methoxy-4-methylphenoxy)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): 3.2719414
• LogD (pH = 7.4): 3.2719414
• Log P: 3.2719414
• Molar Refractivity: 102.0969 cm^3
• Polarizability: 38.634373 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: 2.73
• LOG S: -4.27
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4