1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase ID: 862040
• Molecular Formular: C18H21N7O3
• Molecular Mass: 383.40444
• Monoisotopic Mass: 383.17058757
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(C(=O)c3occc3)CCC1)non2
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H21N7O3/c26-18(13-5-3-12-27-13)25-9-4-8-24(10-11-25)17-16(23-6-1-2-7-23)19-14-15(20-17)22-28-21-14/h3,5,12H,1-2,4,6-11H2
• InChIKey: KJPIOASIAOEMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• Synonyms: 5-[4-(2-furoyl)-1,4-diazepan-1-yl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3971277
• LogD (pH = 7.4): 1.3971277
• Log P: 1.3971277
• Molar Refractivity: 106.2399 cm^3
• Polarizability: 36.711 Å^3
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.69
• LOG S: -3.15
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 3