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

• ChemBase ID: 597878
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc3c(o2)cccc3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H19N5O3S/c1-25(22,23)20-7-4-8-21-13(11-20)9-12(19-21)10-17-16-18-14-5-2-3-6-15(14)24-16/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,17,18)
• InChIKey: XDUDGWIIMJHWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-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-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzoxazol-2-amine
• Synonyms: N-{[5-(methylsulfonyl)-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: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18241428
• LogD (pH = 7.4): 0.1823769
• Log P: 0.18246444
• Molar Refractivity: 104.5728 cm^3
• Polarizability: 37.015144 Å^3
• Polar Surface Area: 93.26 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: 1.13
• LOG S: -2.8
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3