2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 836990
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)Nc1cnn(c1)C)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-23-12-16(10-21-23)22-19(25)13-24-5-6-27-20-15(11-24)8-14(9-17(20)26-2)18-4-3-7-28-18/h3-4,7-10,12H,5-6,11,13H2,1-2H3,(H,22,25)
• InChIKey: ONTVLRIDSVSCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.864365
• LogD (pH = 7.4): 2.186126
• Log P: 2.192294
• Molar Refractivity: 120.8495 cm^3
• Polarizability: 42.488934 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.39
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5