4-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 768149
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H19N3O4S/c1-11-2-3-16(27-11)12-6-13-9-22(4-5-26-18(13)15(23)7-12)10-14-8-20-21-17(14)19(24)25/h2-3,6-8,23H,4-5,9-10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: ALCVMHFXJQRGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8244743
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7449506
• LogD (pH = 7.4): 0.14479296
• Log P: 0.76580536
• Molar Refractivity: 103.3424 cm^3
• Polarizability: 39.885643 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.71
• LOG S: -3.47
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4