3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase ID: 859256
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c12c(onc2C)nc(cc1C(=O)NCC(c1oc(cc1)C)N1CCOCC1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H24N4O4/c1-12-10-15(18-14(3)23-28-20(18)22-12)19(25)21-11-16(17-5-4-13(2)27-17)24-6-8-26-9-7-24/h4-5,10,16H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: IGGLWRYYGRDMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• Synonyms: 3,6-dimethyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]isoxazolo[5,4-b]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9528675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29811463
• LogD (pH = 7.4): 0.6798348
• Log P: 0.68770766
• Molar Refractivity: 103.6985 cm^3
• Polarizability: 39.443626 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.31
• LOG S: -3.58
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5