methyl 4-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 452928
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C20H21N3O4S/c1-25-16-9-13(17-4-3-7-28-17)8-14-11-23(5-6-27-19(14)16)12-15-10-21-22-18(15)20(24)26-2/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22)
• InChIKey: XUJGUXQBAIHTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6429026
• LogD (pH = 7.4): 3.0599115
• Log P: 3.070133
• Molar Refractivity: 107.5375 cm^3
• Polarizability: 42.123905 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -2.97
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6