9-methoxy-10-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 823668
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(c2nc(no2)C2COCC2)c2n(c(=O)cc1OC)CCNCC2
• Canonical SMILES: COc1cc(=O)n2c(c1c1onc(n1)C1COCC1)CCNCC2
• InChI: InChI=1S/C16H20N4O4/c1-22-12-8-13(21)20-6-5-17-4-2-11(20)14(12)16-18-15(19-24-16)10-3-7-23-9-10/h8,10,17H,2-7,9H2,1H3
• InChIKey: GRQMXDQPVSICBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-10-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-10-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.698976
• LogD (pH = 7.4): -0.944174
• Log P: -0.10981605
• Molar Refractivity: 89.3672 cm^3
• Polarizability: 32.756622 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.4
• LOG S: -1.97
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 3