5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine

• ChemBase ID: 518513
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c12c(noc2CCN(C(=O)c2c(ncnc2)CCC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c1-2-3-16-14(9-22-11-23-16)21(26)25-7-6-17-15(10-25)20(24-29-17)13-4-5-18-19(8-13)28-12-27-18/h4-5,8-9,11H,2-3,6-7,10,12H2,1H3
• InChIKey: XUPOVXIRWBQSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1007023
• LogD (pH = 7.4): 2.1007183
• Log P: 2.1007185
• Molar Refractivity: 105.2967 cm^3
• Polarizability: 40.62468 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.16
• LOG S: -3.05
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4