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

• ChemBase ID: 665577
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c2n(c3cc4oc(=O)n(c4cc3)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H20N6O2/c1-2-23-16-5-4-13(11-17(16)27-19(23)26)24-9-7-21-18(24)15-10-14-12-20-6-3-8-25(14)22-15/h4-5,7,9-11,20H,2-3,6,8,12H2,1H3
• InChIKey: SGDNKJRIIAYBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5169377
• LogD (pH = 7.4): 0.07309908
• Log P: 1.5209305
• Molar Refractivity: 131.732 cm^3
• Polarizability: 39.240047 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.87
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 3