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

• ChemBase ID: 425208
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1c[nH]nc1C(=O)O)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O4S/c1-12-3-4-17(28-12)13-7-14-10-23(5-6-27-19(14)16(8-13)26-2)11-15-9-21-22-18(15)20(24)25/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: BUTDCKCLCMXDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[9-methoxy-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-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[9-methoxy-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: 2.8298726
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.86906075
• LogD (pH = 7.4): 0.38213
• Log P: 0.87988526
• Molar Refractivity: 107.8247 cm^3
• Polarizability: 41.793217 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -4.11
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5