N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzoxazol-2-amine

• ChemBase ID: 364419
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12n(nc(c1)CNc1nc3c(o1)cccc3)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nc2c(o1)cccc2)C1CCC1
• InChI: InChI=1S/C20H23N5O2/c26-19(14-5-3-6-14)24-9-4-10-25-16(13-24)11-15(23-25)12-21-20-22-17-7-1-2-8-18(17)27-20/h1-2,7-8,11,14H,3-6,9-10,12-13H2,(H,21,22)
• InChIKey: UEKMEFPAYJBRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzoxazol-2-amine
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzoxazol-2-amine
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-benzoxazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.076834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9117398
• LogD (pH = 7.4): 1.911703
• Log P: 1.9117905
• Molar Refractivity: 112.972 cm^3
• Polarizability: 39.521477 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.54
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4