1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 817636
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c12c(N3CCN(C(=O)c4cocc4)CCC3)ncnc1onc2C
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O3/c1-11-13-14(17-10-18-15(13)24-19-11)20-4-2-5-21(7-6-20)16(22)12-3-8-23-9-12/h3,8-10H,2,4-7H2,1H3
• InChIKey: IWEYRZRZAKOVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-[4-(3-furoyl)-1,4-diazepan-1-yl]-3-methylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75922
• LogD (pH = 7.4): 0.7628396
• Log P: 0.762886
• Molar Refractivity: 88.1488 cm^3
• Polarizability: 32.145214 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.0
• LOG S: -2.9
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 2