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

• ChemBase ID: 636199
• Molecular Formular: C19H17ClN4O3
• Molecular Mass: 384.81628
• Monoisotopic Mass: 384.0989181
• SMILES: c1(cc([nH]n1)N)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H17ClN4O3/c20-14-3-1-2-11(7-14)12-6-13-10-24(4-5-27-18(13)16(25)8-12)19(26)15-9-17(21)23-22-15/h1-3,6-9,25H,4-5,10H2,(H3,21,22,23)
• InChIKey: UJWJCPRTIWJPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598425
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5645206
• LogD (pH = 7.4): 2.561899
• Log P: 2.5646193
• Molar Refractivity: 103.2276 cm^3
• Polarizability: 39.602104 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: 0.79
• LOG S: -2.68
• Polar Surface Area: 104.47 Å^2
• Rotatable Bonds: 2