4-methyl-7-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 533790
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c2n(c3cc4c(N(C(=O)CO4)C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1COc2c(N1C)ccc(c2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H20N6O2/c1-23-16-4-3-13(10-17(16)27-12-18(23)26)24-8-6-21-19(24)15-9-14-11-20-5-2-7-25(14)22-15/h3-4,6,8-10,20H,2,5,7,11-12H2,1H3
• InChIKey: FUHRXEFIOVHTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-methyl-7-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-2H-1,4-benzoxazin-3-one
• Synonyms: 4-methyl-7-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4507587
• LogD (pH = 7.4): -0.8607216
• Log P: 0.58710986
• Molar Refractivity: 131.5443 cm^3
• Polarizability: 39.24751 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.49
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 2