methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 707624
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(nn2c(c1)CN(CCn1c(=O)oc3c1cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-25-17(23)14-11-13-12-20(7-4-8-22(13)19-14)9-10-21-15-5-2-3-6-16(15)26-18(21)24/h2-3,5-6,11H,4,7-10,12H2,1H3
• InChIKey: KWTTZYIDHCZECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.052358717
• LogD (pH = 7.4): 1.2685033
• Log P: 1.3644336
• Molar Refractivity: 105.3424 cm^3
• Polarizability: 35.96101 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -2.2
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 5