4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 349107
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(OC)ccc2)c(ocn1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C20H21N3O4/c1-12(2)19-18(21-11-26-19)20(24)23-8-7-16-15(10-23)17(22-27-16)13-5-4-6-14(9-13)25-3/h4-6,9,11-12H,7-8,10H2,1-3H3
• InChIKey: IRROWSNCEOWZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-isopropyl-4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• Synonyms: 5-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3816473
• LogD (pH = 7.4): 2.3816476
• Log P: 2.3816476
• Molar Refractivity: 99.992 cm^3
• Polarizability: 38.448727 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.79
• LOG S: -2.55
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 4