N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 610357
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c12c(onc2C)ncnc1NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H16N4O4/c1-9-14-15(18-8-19-16(14)24-20-9)17-7-10-5-12-13(6-11(10)21-2)23-4-3-22-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18,19)
• InChIKey: WLBCSTQVYQVXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.052052
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0745804
• LogD (pH = 7.4): 1.079103
• Log P: 1.079161
• Molar Refractivity: 87.5766 cm^3
• Polarizability: 32.606335 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.45
• LOG S: -3.64
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 4