4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 366667
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]c(c1)N)c1ccccc1C
• InChI: InChI=1S/C20H20N4O3/c1-12-4-2-3-5-15(12)13-8-14-11-24(6-7-27-19(14)17(25)9-13)20(26)16-10-18(21)23-22-16/h2-5,8-10,25H,6-7,11H2,1H3,(H3,21,22,23)
• InChIKey: QFYZXFKJLBWICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(5-amino-1H-pyrazole-3-carbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-amino-1H-pyrazol-3-yl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4738977
• LogD (pH = 7.4): 2.471296
• Log P: 2.473996
• Molar Refractivity: 103.464 cm^3
• Polarizability: 39.484688 Å^3
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.45
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 2